loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/QZ/lif_lif-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

14040 lines
788 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

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

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:34:00 2020
Host name : nazare087.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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 0.86303006 Isotope 1
3 : 0.00000000 0.00000000 -2.33696994 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 -2.3369699437
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.692485 0.000000 1.000000 0.000000
IC 14.692485 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 34397.11 MHz ( 1.147364 cm-1)
@ Nuclear repulsion energy : 8.437500000000 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 0.75636068 1.92247695 6.41269286
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 4.44 seconds
Total CPU time used in HERMIT: 4.75 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
-26.383055 -2.489585 -1.599807 -0.725455 -0.182713
-0.108584
Huckel EWMO eigenvalues for symmetry : 2
-0.735088 -0.124912
Huckel EWMO eigenvalues for symmetry : 3
-0.735088 -0.124912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:34:01 2020
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -106.878530255 1.82D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975103
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.958886729 9.53D-01 -8.04D-02 4 1 1 0
Virial theorem: -V/T = 2.016568
@ MULPOP Li 0.59; F -0.59;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.985397856 7.70D-02 -2.65D-02 4 1 1 0
Virial theorem: -V/T = 2.001701
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.986036277 2.29D-02 -6.38D-04 4 1 1 0
Virial theorem: -V/T = 2.000762
@ MULPOP Li 0.59; F -0.59;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.986097129 3.78D-03 -6.09D-05 4 1 1 0
Virial theorem: -V/T = 2.000961
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 6 -106.986100714 7.58D-04 -3.59D-06 4 1 1 0
Virial theorem: -V/T = 2.000955
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 7 -106.986100835 1.57D-04 -1.21D-07 4 1 1 0
Virial theorem: -V/T = 2.000955
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 8 -106.986100837 3.14D-05 -1.89D-09 4 1 1 0
Virial theorem: -V/T = 2.000957
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 9 -106.986100837 5.74D-06 -1.51D-10 4 1 1 0
Virial theorem: -V/T = 2.000957
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 10 -106.986100837 9.76D-07 -6.71D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.986100837356 9.76D-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 -26.10236260 -2.45203373 -1.36233615 -0.48251327 -0.01153649
0.04864622 0.05367945 0.13200702 0.16423481 0.17842489
0.22661557 0.33719374 0.41279959 0.45049924 0.48297569
0.50368281 0.62557622 0.68992528 0.79487715 0.84756524
0.98566022 1.12181285 1.22009761 1.23154651
2 B1 -0.46177763 0.03011874 0.10170649 0.19958638 0.28009454
0.45610205 0.48209349 0.58785532 0.65184176 0.91733261
1.00498908 1.23704051 1.33777842 1.34879553 1.44829146
1.48155193 1.96601613 2.43755332 2.77065401 4.28078391
4.73931177
3 B2 -0.46177763 0.03011874 0.10170649 0.19958638 0.28009454
0.45610205 0.48209349 0.58785532 0.65184176 0.91733261
1.00498908 1.23704051 1.33777842 1.34879553 1.44829146
1.48155193 1.96601613 2.43755332 2.77065401 4.28078391
4.73931177
4 A2 0.16423481 0.45049924 0.50368281 0.98566022 1.22009761
1.23154651 1.33780785 1.96305739 2.08831185 4.83432825
5.69518870 12.14698947 12.14959628 15.21161947 15.51170466
31.72515373
E(LUMO) : -0.01153649 au (symmetry 1)
- E(HOMO) : -0.46177763 au (symmetry 3)
------------------------------------------
gap : 0.45024114 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.485 0.939
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.986100837356
@ Nuclear repulsion: 8.437500000000
@ Electronic energy: -115.423600837356
@ Final gradient norm: 0.000000976040
Date and time (Linux) : Wed Jan 22 22:34:02 2020
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0000 1.0042 -0.0252 0.0093 -0.0050 -0.0406 0.0440
2 Li :s 0.0000 0.0132 0.0367 -0.1236 -0.1274 0.0670 0.0369
3 Li :s 0.0002 0.0276 0.0431 -0.2976 -7.4600 -23.4211 27.9347
4 Li :s 0.0001 -0.0004 0.0312 0.2475 13.1559 42.1089 -49.5302
5 Li :s -0.0000 0.0001 -0.0013 -0.0081 -2.0932 -4.1393 5.3492
6 Li :pz 0.0000 -0.0236 0.0170 -0.0585 0.0266 -0.0295 0.0159
7 Li :pz 0.0002 0.0419 0.0299 -0.0936 0.1260 0.3148 0.2529
8 Li :pz -0.0000 0.0034 0.0045 0.0212 0.0817 -1.1897 -0.3553
9 Li :pz 0.0000 -0.0008 -0.0006 0.0028 0.3901 1.2368 0.8148
10 Li :dxx 0.0000 -0.0005 -0.0022 0.0041 0.0265 0.0752 -0.0095
11 Li :dyy 0.0000 -0.0005 -0.0022 0.0041 0.0265 0.0752 -0.0095
12 Li :dzz -0.0000 -0.0023 0.0050 -0.0098 -0.0066 -0.0055 -0.1434
13 Li :dxx -0.0001 -0.0060 -0.0103 0.0288 -0.1256 -0.3755 0.0638
14 Li :dyy -0.0001 -0.0060 -0.0103 0.0288 -0.1256 -0.3755 0.0638
15 Li :dzz 0.0002 -0.0082 0.0020 -0.0186 0.0291 0.0752 0.7069
16 Li :dxx -0.0000 -0.0003 -0.0048 -0.0344 -1.4245 -4.5500 5.5152
17 Li :dyy -0.0000 -0.0003 -0.0048 -0.0344 -1.4245 -4.5500 5.5152
18 Li :dzz -0.0000 -0.0001 -0.0018 -0.0075 -1.4993 -4.6946 5.2133
19 Li :fxxz 0.0000 -0.0026 -0.0015 0.0081 -0.0014 -0.0172 -0.0083
20 Li :fyyz 0.0000 -0.0026 -0.0015 0.0081 -0.0014 -0.0172 -0.0083
22 Li :fxxz -0.0000 -0.0038 -0.0017 -0.0006 0.0036 0.0191 0.0092
23 Li :fyyz -0.0000 -0.0038 -0.0017 -0.0006 0.0036 0.0191 0.0092
24 Li :fzzz 0.0000 -0.0036 0.0005 0.0074 0.0055 0.0431 0.0219
25 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0063 0.0178 0.0062
26 Li :g500 0.0000 0.0005 0.0007 -0.0029 0.0125 0.0357 0.0123
27 Li :g500 -0.0000 0.0008 -0.0002 0.0017 0.0013 0.0065 -0.0345
28 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0063 0.0178 0.0062
29 Li :g500 -0.0000 0.0008 -0.0002 0.0017 0.0013 0.0065 -0.0345
30 Li :g500 -0.0000 0.0003 0.0007 0.0011 -0.0048 -0.0080 -0.0384
31 F :s 1.0018 -0.0002 -0.0084 -0.0001 -0.0001 -0.0018 -0.0007
32 F :s 0.0069 0.0144 0.9391 0.0598 0.0206 -0.0416 -0.0339
33 F :s 0.0001 -0.0004 0.0092 0.0064 0.0032 0.0223 0.0093
34 F :s -0.0025 -0.0006 -0.0126 -0.0029 0.0127 0.0603 0.0354
35 F :s -0.0036 0.0046 -0.0229 0.0416 -0.0538 -0.4221 -0.2396
36 F :pz -0.0021 -0.0093 -0.0219 0.9167 -0.0285 0.0242 -0.0158
37 F :pz 0.0011 0.0023 0.0022 0.0009 0.0062 0.0246 0.0132
38 F :pz 0.0010 -0.0074 -0.0094 -0.0442 -0.0272 -0.1148 -0.0587
39 F :pz 0.0006 0.0000 0.0120 0.0457 0.0220 0.1475 0.0812
46 F :dxx 0.0002 -0.0005 0.0067 0.0037 0.0040 0.0278 0.0141
47 F :dyy 0.0002 -0.0005 0.0067 0.0037 0.0040 0.0278 0.0141
48 F :dzz 0.0003 0.0013 0.0090 -0.0024 0.0042 0.0252 0.0122
52 F :fxxz -0.0000 0.0008 0.0009 0.0046 0.0026 0.0111 0.0059
53 F :fyyz -0.0000 0.0008 0.0009 0.0046 0.0026 0.0111 0.0059
54 F :fzzz -0.0000 0.0005 0.0004 0.0056 0.0027 0.0121 0.0061
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0492 0.0000 -0.0807 0.0255 -0.0467 0.0167 -0.0000
2 Li :s -0.0647 0.0000 -0.3279 0.0998 -0.0239 -0.2270 -0.0000
3 Li :s -27.8098 -0.0000 -59.2833 -10.0467 -46.5500 52.7670 0.0000
4 Li :s 48.6657 0.0000 101.8352 15.7572 80.2226 -93.7546 -0.0000
5 Li :s -3.7288 -0.0000 -6.6002 -1.1760 -4.1431 4.4263 0.0000
6 Li :pz 0.0227 -0.0000 0.0401 0.0100 -0.0904 0.0045 0.0000
7 Li :pz -0.1227 0.0000 0.8427 -2.5185 -0.9525 -2.0283 -0.0000
8 Li :pz 1.5806 0.0000 -1.3229 2.2618 1.5952 1.0997 -0.0000
9 Li :pz -0.9001 -0.0000 0.5480 -0.7523 -0.5116 -0.3057 0.0000
10 Li :dxx 0.1569 0.3967 0.0427 -0.2566 0.1406 0.3665 -0.8435
11 Li :dyy 0.1569 -0.3967 0.0427 -0.2566 0.1406 0.3665 0.8435
12 Li :dzz -0.1714 -0.0000 0.1145 0.3904 -0.4982 -0.2937 0.0000
13 Li :dxx -0.7245 -1.7787 -0.2785 1.2583 -0.7633 -1.5134 3.9063
14 Li :dyy -0.7245 1.7787 -0.2785 1.2583 -0.7633 -1.5134 -3.9063
15 Li :dzz 0.8406 0.0000 -0.5586 -2.7809 2.4592 0.5900 -0.0000
16 Li :dxx -5.2168 0.8969 -11.9031 -2.1996 -9.5874 12.0480 -0.8385
17 Li :dyy -5.2168 -0.8969 -11.9031 -2.1996 -9.5874 12.0480 0.8385
18 Li :dzz -6.1231 -0.0000 -11.6737 -0.7049 -10.4038 11.4265 0.0000
19 Li :fxxz 0.0204 0.0156 -0.0294 0.0564 0.0373 0.0325 0.0752
20 Li :fyyz 0.0204 -0.0156 -0.0294 0.0564 0.0373 0.0325 -0.0752
21 Li :fzzz 0.0280 0.0000 -0.0248 -0.0504 0.0476 -0.0347 -0.0000
22 Li :fxxz -0.0889 -0.0485 0.0698 0.1428 -0.1484 0.1926 -0.2898
23 Li :fyyz -0.0889 0.0485 0.0698 0.1428 -0.1484 0.1926 0.2898
24 Li :fzzz -0.0547 -0.0000 0.0868 -0.2005 -0.1527 -0.3035 0.0000
25 Li :g500 0.0435 0.1355 -0.0035 -0.0882 0.0410 0.1359 -0.2942
26 Li :g500 0.0870 -0.0000 -0.0071 -0.1764 0.0821 0.2717 0.0000
27 Li :g500 -0.0292 0.1350 0.0195 0.0872 -0.1516 0.0781 -0.2898
28 Li :g500 0.0435 -0.1355 -0.0035 -0.0882 0.0410 0.1359 0.2942
29 Li :g500 -0.0292 -0.1350 0.0195 0.0872 -0.1516 0.0781 0.2898
30 Li :g500 -0.0695 -0.0000 0.0251 0.1226 -0.1948 -0.1141 -0.0000
31 F :s 0.0013 0.0000 -0.0028 0.0080 0.0041 0.0164 -0.0000
32 F :s -0.0547 0.0000 0.0051 -0.1017 0.1292 0.1155 -0.0000
33 F :s -0.0128 -0.0000 0.0351 -0.1347 -0.0322 -0.2040 0.0000
34 F :s 0.0562 0.0000 0.0632 -0.5391 0.0614 -0.4871 -0.0000
35 F :s -0.2413 -0.0000 -0.4486 3.4999 0.0751 3.9258 0.0000
36 F :pz 0.0673 -0.0000 -0.0636 -0.0641 -0.1282 -0.0680 0.0000
37 F :pz 0.0089 0.0000 0.0337 -0.0798 0.0164 -0.0059 -0.0000
38 F :pz -0.0471 0.0000 -0.1505 0.3895 -0.0814 0.0410 -0.0000
39 F :pz 0.1478 0.0000 0.1309 -1.2999 0.0826 -1.0573 -0.0000
43 F :dxx -0.0003 0.0003 0.0025 -0.0113 -0.0019 -0.0156 0.0000
44 F :dyy -0.0003 -0.0003 0.0025 -0.0113 -0.0019 -0.0156 -0.0000
45 F :dzz -0.0017 -0.0000 0.0027 -0.0072 -0.0036 -0.0142 0.0000
46 F :dxx 0.0069 0.0024 0.0339 -0.1987 -0.0098 -0.2365 0.0041
47 F :dyy 0.0069 -0.0024 0.0339 -0.1987 -0.0098 -0.2365 -0.0041
48 F :dzz -0.0104 -0.0000 0.0392 -0.1484 -0.0341 -0.2147 0.0000
52 F :fxxz 0.0040 0.0003 0.0144 -0.0397 0.0065 -0.0061 0.0001
53 F :fyyz 0.0040 -0.0003 0.0144 -0.0397 0.0065 -0.0061 -0.0001
54 F :fzzz 0.0057 -0.0000 0.0152 -0.0423 0.0094 -0.0051 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0204 -0.0152 0.0647 -0.0250 0.1064 -0.0293 -0.0000
2 Li :px -0.0443 -0.1654 -0.3080 0.1073 1.6546 -0.1701 0.0000
3 Li :px -0.0353 0.4989 2.0829 -0.8171 -2.7117 0.1854 -0.0000
4 Li :px 0.0038 -1.2456 -1.2968 0.3178 0.9414 -0.0520 -0.0000
5 Li :dxz -0.0205 0.1159 -0.1778 -0.8430 0.2623 1.3984 -0.0000
6 Li :dxz 0.0258 -0.5022 0.7516 3.7959 -1.3178 -6.4316 0.0000
7 Li :dxz -0.0385 0.2644 -0.5216 -1.7933 0.3386 1.4513 -0.0000
8 Li :fxxx 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 -0.0809
9 Li :fxyy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 0.2428
10 Li :fxzz -0.0053 0.0102 0.0266 -0.0564 -0.0753 -0.1410 -0.0000
11 Li :fxxx 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 0.2623
12 Li :fxyy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 -0.7870
13 Li :fxzz -0.0047 -0.0212 -0.0593 0.1314 0.1889 0.5852 0.0000
14 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 -0.0074
15 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 0.0221
16 Li :g500 -0.0046 0.0398 -0.0585 -0.2929 0.0944 0.4926 -0.0000
17 F :px -0.9210 0.0577 -0.0822 0.1853 -0.0838 0.0301 -0.0000
18 F :px 0.0054 -0.0009 -0.0001 0.0420 -0.0038 -0.0193 -0.0000
19 F :px 0.0139 0.0049 0.0020 -0.2133 0.0146 0.0722 0.0000
20 F :px -0.0597 0.0059 -0.0140 0.1495 -0.0447 -0.1848 -0.0000
23 F :dxz 0.0085 0.0030 -0.0023 -0.0223 -0.0095 0.0126 0.0000
27 F :fxxx -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 0.0000
28 F :fxyy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 -0.0001
29 F :fxzz -0.0032 -0.0007 -0.0006 0.0250 0.0001 -0.0014 -0.0000
Orbital 8 9 10 11
1 Li :px -0.1006 0.3268 0.0048 -0.0549
2 Li :px -0.4496 -0.2947 -0.6600 0.0254
3 Li :px -0.3147 2.3574 -0.1056 -0.0251
4 Li :px 0.0934 -0.6378 0.0322 -0.0001
5 Li :dxz 1.4318 0.1360 -0.7088 -3.0028
6 Li :dxz -6.6197 -0.9629 1.9056 11.4234
7 Li :dxz 0.8884 0.1300 -0.8143 -1.2109
8 Li :fxxx -0.0858 0.1593 0.0264 -0.0269
9 Li :fxyy -0.0858 0.1593 0.0264 -0.0269
10 Li :fxzz 0.2387 0.2385 -0.1291 0.2127
11 Li :fxxx 0.2744 -0.4371 0.0788 0.0273
12 Li :fxyy 0.2744 -0.4371 0.0788 0.0273
13 Li :fxzz -0.8422 -0.6854 -0.5673 0.1431
14 Li :g500 0.4839 0.0552 -0.2399 -1.0333
15 Li :g500 0.4839 0.0552 -0.2399 -1.0333
16 Li :g500 0.4931 0.0605 -0.3031 -1.0371
17 F :px 0.2827 0.0605 -0.3614 0.2271
18 F :px 0.1625 0.0422 0.8768 -0.4086
19 F :px -0.6789 -0.1665 -3.9737 1.8337
20 F :px 1.0550 0.2886 3.2980 -1.3265
23 F :dxz 0.0361 0.0124 -0.0827 0.0225
24 F :fxxx 0.0016 0.0000 0.0171 -0.0073
25 F :fxyy 0.0016 0.0000 0.0171 -0.0073
26 F :fxzz 0.0033 0.0012 0.0153 -0.0062
27 F :fxxx 0.0684 0.0167 0.4027 -0.1817
28 F :fxyy 0.0684 0.0167 0.4027 -0.1817
29 F :fxzz 0.0608 0.0131 0.4101 -0.1911
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0204 -0.0152 0.0647 -0.0250 0.1064 -0.0293 -0.0000
2 Li :py -0.0443 -0.1654 -0.3080 0.1073 1.6546 -0.1701 0.0000
3 Li :py -0.0353 0.4989 2.0829 -0.8171 -2.7117 0.1854 -0.0000
4 Li :py 0.0038 -1.2456 -1.2968 0.3178 0.9414 -0.0520 -0.0000
5 Li :dyz -0.0205 0.1159 -0.1778 -0.8430 0.2623 1.3984 -0.0000
6 Li :dyz 0.0258 -0.5022 0.7516 3.7959 -1.3178 -6.4316 0.0000
7 Li :dyz -0.0385 0.2644 -0.5216 -1.7933 0.3386 1.4513 -0.0000
8 Li :fxxy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 0.2428
9 Li :fyyy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 -0.0809
10 Li :fyzz -0.0053 0.0102 0.0266 -0.0564 -0.0753 -0.1410 -0.0000
11 Li :fxxy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 -0.7870
12 Li :fyyy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 0.2623
13 Li :fyzz -0.0047 -0.0212 -0.0593 0.1314 0.1889 0.5852 0.0000
14 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 0.0221
15 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 -0.0074
16 Li :g500 -0.0046 0.0398 -0.0585 -0.2929 0.0944 0.4926 -0.0000
17 F :py -0.9210 0.0577 -0.0822 0.1853 -0.0838 0.0301 -0.0000
18 F :py 0.0054 -0.0009 -0.0001 0.0420 -0.0038 -0.0193 -0.0000
19 F :py 0.0139 0.0049 0.0020 -0.2133 0.0146 0.0722 0.0000
20 F :py -0.0597 0.0059 -0.0140 0.1495 -0.0447 -0.1848 -0.0000
23 F :dyz 0.0085 0.0030 -0.0023 -0.0223 -0.0095 0.0126 0.0000
27 F :fxxy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 -0.0001
28 F :fyyy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 0.0000
29 F :fyzz -0.0032 -0.0007 -0.0006 0.0250 0.0001 -0.0014 -0.0000
Orbital 8 9 10 11
1 Li :py -0.1006 0.3268 0.0048 -0.0549
2 Li :py -0.4496 -0.2947 -0.6600 0.0254
3 Li :py -0.3147 2.3574 -0.1056 -0.0251
4 Li :py 0.0934 -0.6378 0.0322 -0.0001
5 Li :dyz 1.4318 0.1360 -0.7088 -3.0028
6 Li :dyz -6.6197 -0.9629 1.9056 11.4234
7 Li :dyz 0.8884 0.1300 -0.8143 -1.2109
8 Li :fxxy -0.0858 0.1593 0.0264 -0.0269
9 Li :fyyy -0.0858 0.1593 0.0264 -0.0269
10 Li :fyzz 0.2387 0.2385 -0.1291 0.2127
11 Li :fxxy 0.2744 -0.4371 0.0788 0.0273
12 Li :fyyy 0.2744 -0.4371 0.0788 0.0273
13 Li :fyzz -0.8422 -0.6854 -0.5673 0.1431
14 Li :g500 0.4839 0.0552 -0.2399 -1.0333
15 Li :g500 0.4839 0.0552 -0.2399 -1.0333
16 Li :g500 0.4931 0.0605 -0.3031 -1.0371
17 F :py 0.2827 0.0605 -0.3614 0.2271
18 F :py 0.1625 0.0422 0.8768 -0.4086
19 F :py -0.6789 -0.1665 -3.9737 1.8337
20 F :py 1.0550 0.2886 3.2980 -1.3265
23 F :dyz 0.0361 0.0124 -0.0827 0.0225
24 F :fxxy 0.0016 0.0000 0.0171 -0.0073
25 F :fyyy 0.0016 0.0000 0.0171 -0.0073
26 F :fyzz 0.0033 0.0012 0.0153 -0.0062
27 F :fxxy 0.0684 0.0167 0.4027 -0.1817
28 F :fyyy 0.0684 0.0167 0.4027 -0.1817
29 F :fyzz 0.0608 0.0131 0.4101 -0.1911
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7934 1.6869 0.7805 3.0984 0.0877 0.0000 0.2563
2 Li :dxy -3.5573 -7.8126 -3.6934 -11.5292 -0.3371 -0.0000 -0.9440
3 Li :dxy 1.7937 1.6770 0.7192 1.4502 0.0386 0.0000 0.1002
4 Li :fxyz 0.0312 -0.1504 0.3625 -0.1533 0.2697 -0.0000 1.5434
5 Li :fxyz -0.0969 0.5796 -1.1398 0.0838 -0.2043 -0.0000 -1.0205
6 Li :g500 0.2711 0.5885 0.2710 1.0741 0.1383 -0.2887 0.0785
7 Li :g500 0.2711 0.5885 0.2710 1.0741 0.1383 0.2887 0.0785
8 Li :g500 0.2700 0.5796 0.3008 1.0837 -0.6018 0.0000 0.1599
10 F :dxy 0.0006 -0.0001 -0.0044 0.0006 -0.0044 -0.0000 0.0121
11 F :dxy 0.0049 -0.0082 -0.0012 0.0038 -0.0425 0.0000 0.1174
13 F :fxyz 0.0006 -0.0002 0.0063 0.0006 -0.0282 -0.0000 0.0082
Orbital 8 9 10
1 Li :dxy -0.8249 -0.0808 0.1414
2 Li :dxy 9.9249 0.6468 -0.4390
3 Li :dxy -0.9600 -0.0533 0.0422
4 Li :fxyz 0.0244 -0.3785 0.2450
5 Li :fxyz -0.0075 -0.0315 -0.1311
6 Li :g500 -1.0976 -0.0333 0.0299
7 Li :g500 -1.0976 -0.0333 0.0299
8 Li :g500 -1.0803 -0.4499 0.1374
9 F :dxy -0.0010 0.0021 -0.0275
10 F :dxy -0.0058 0.1214 -0.0265
11 F :dxy -0.0517 1.2243 -0.0090
12 F :fxyz 0.0011 -0.0003 -0.0932
13 F :fxyz -0.0072 0.0099 1.0529
14 F :g500 0.0009 -0.0269 -0.0188
15 F :g500 0.0009 -0.0269 -0.0188
16 F :g500 0.0013 -0.0263 -0.0197
Total CPU time used in SIRIUS : 2.58 seconds
Total wall time used in SIRIUS : 0.96 seconds
Date and time (Linux) : Wed Jan 22 22:34:02 2020
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -107.3603729125208872
Iter. 1: Coupled cluster CC2 energy : -107.3601937996221665
Iter. 2: Coupled cluster CC2 energy : -107.3638728590665750
Iter. 3: Coupled cluster CC2 energy : -107.3652680873808976
Iter. 4: Coupled cluster CC2 energy : -107.3651622296348052
Iter. 5: Coupled cluster CC2 energy : -107.3651383333725278
Iter. 6: Coupled cluster CC2 energy : -107.3651874533878186
Iter. 7: Coupled cluster CC2 energy : -107.3651963841001020
Iter. 8: Coupled cluster CC2 energy : -107.3651930424655916
Iter. 9: Coupled cluster CC2 energy : -107.3651927738507652
Iter. 10: Coupled cluster CC2 energy : -107.3651924583140271
Iter. 11: Coupled cluster CC2 energy : -107.3651922867019834
Iter. 12: Coupled cluster CC2 energy : -107.3651923606691980
Iter. 13: Coupled cluster CC2 energy : -107.3651923772775518
Iter. 14: Coupled cluster CC2 energy : -107.3651923460828357
Iter. 15: Coupled cluster CC2 energy : -107.3651923439180393
CC2 energy converged to within 0.10D-07 is -107.365192343918
Final 2-norm of the CC vector function: 2.17747199D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9861008374
Total MP2 energy: -107.3603729125
Total CC2 energy: -107.3651923439
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2065968749 5.6217869406
2 0.2544958417 6.9251841277
3 0.2586953668 7.0394590205
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.158595468975662
@@ 1 2 -107.110696502240486
@@ 1 3 -107.106496977074045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4279 %
Double Excitation Contribution : 8.5721 %
||T1||/||T2|| : 3.2659
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 | | 0.839494 |
| 1 1 | 2 4 | 170 | | -0.405047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.062483 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.077491 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.062103 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.077491 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.062103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6556 %
Double Excitation Contribution : 8.3444 %
||T1||/||T2|| : 3.3142
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 | | -0.569428 |
| 2 2 | 2 1 | 226 | | 0.323840 |
| 3 3 | 1 1 | 256 | | 0.569428 |
| 3 3 | 2 1 | 257 | | -0.323840 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.067237 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.067237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.191474
Printed all double excitations greater than 0.057773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4994 %
Double Excitation Contribution : 9.5006 %
||T1||/||T2|| : 3.0864
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 | | 0.587537 |
| 2 2 | 2 1 | 226 | | -0.301577 |
| 3 3 | 1 1 | 256 | | 0.587537 |
| 3 3 | 2 1 | 257 | | -0.301577 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.068174 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.068174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.190262
Printed all double excitations greater than 0.061646
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.256
Start vector guessed from diagonal
... selected element no.225
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2054529833 5.5906600657
2 0.2507963339 6.8245154006
3 0.2536765849 6.9028910159
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.159739360618161
@@ 1 2 -107.114396010002650
@@ 1 3 -107.111515759050135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6593 %
Double Excitation Contribution (+/-): 1.2079 % / 2.1328 %
||T1||/||T2|| : 5.3790
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 | | 0.855171 |
| 1 1 | 2 4 | 170 | | -0.420100 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.039373 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.039373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196631
Printed all double excitations greater than 0.036555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0937 %
Double Excitation Contribution (+/-): 1.1751 % / 1.7312 %
||T1||/||T2|| : 5.7800
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 | | 0.568982 |
| 2 2 | 2 1 | 226 | | -0.341381 |
| 3 3 | 1 1 | 256 | | 0.568982 |
| 3 3 | 2 1 | 257 | | -0.341381 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.007960 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008737 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (+) 25335 | 0.007072 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.008231 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.008755 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010460 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.010910 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008864 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009392 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007475 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008165 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.013199 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013785 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007794 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008163 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017157 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018225 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009317 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009887 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010652 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011191 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007021 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007303 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.006909 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.012416 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013415 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007257 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007818 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014219 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015079 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008407 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008854 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007085 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.007960 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008737 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (+) 32775 | 0.007072 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.008231 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.008755 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.010460 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010910 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008864 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.009392 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007475 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008165 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.013199 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.013785 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007794 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008163 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.017157 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.018225 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009317 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.009887 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.010652 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.011191 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007021 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007303 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | 0.006909 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.012416 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.013415 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007257 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007818 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014219 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015079 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008407 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008854 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007085 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010448 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.027540 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011213 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023541 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.018978 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010583 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007937 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007410 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012785 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013496 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.010052 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.026183 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022364 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.009068 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.026659 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023911 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011926 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009679 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018871 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020497 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.014982 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016556 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008071 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009132 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007055 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022364 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.009068 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017577 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.015654 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011073 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008939 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010768 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011691 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007572 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008686 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.026659 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023911 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.015654 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011073 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009535 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.011926 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.009679 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.008939 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018871 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020497 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010768 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011691 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.014982 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.016556 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007572 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008686 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008071 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009132 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007055 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010448 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.027540 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011213 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023541 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.018978 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010583 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007937 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007410 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012785 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013496 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.010052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.006819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9505 %
Double Excitation Contribution (+/-): 0.9208 % / 2.1287 %
||T1||/||T2|| : 5.6385
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 | | 0.580631 |
| 2 2 | 2 1 | 226 | | -0.334998 |
| 3 3 | 1 1 | 256 | | -0.580631 |
| 3 3 | 2 1 | 257 | | 0.334998 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.007049 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.008128 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008979 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (+) 25335 | 0.007239 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.008425 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.007760 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010461 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011421 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008998 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009708 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007660 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008457 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.013336 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.014291 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007478 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008270 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017482 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018777 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009073 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009860 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010836 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011504 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007291 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.007091 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.012688 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.013764 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007120 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007746 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.014544 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.015446 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008271 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008745 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007235 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007049 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.008128 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008979 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (+) 32775 | -0.007239 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.008425 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007760 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.010461 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.011421 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008998 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009708 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007660 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008457 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.013336 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.014291 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.007478 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.008270 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017482 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018777 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009073 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009860 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010836 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011504 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007291 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | -0.007091 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.012688 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013764 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007120 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007746 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.014544 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.015446 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008271 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008745 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007235 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011046 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.028668 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011643 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024212 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.019453 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010839 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008109 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007575 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012979 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013444 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009918 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.029239 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008942 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024768 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.023249 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.029498 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009357 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013211 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019761 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020812 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.015806 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.016547 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008662 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008983 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008942 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024768 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019174 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.010518 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.016729 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009704 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011022 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011420 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007925 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008074 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023249 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.029498 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010518 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.016729 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.009752 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.009357 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013211 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009704 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019761 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020812 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011022 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011420 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.015806 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.016547 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007925 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008074 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008662 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008983 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.011046 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.028668 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.011643 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024212 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.019453 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010839 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008109 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.007575 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012979 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013444 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.009918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.006985
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1916792353 5.2158573156
2 0.2700952501 7.3496656240
3 0.2731320401 7.4323008838
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.173513108663428
@@ 2 2 -107.095097093808135
@@ 2 3 -107.092060303797723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2226 %
Double Excitation Contribution : 8.7774 %
||T1||/||T2|| : 3.2238
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 | | 0.837527 |
| 1 2 | 2 1 | 126 | | -0.403166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061675 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.089584 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.069565 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.077488 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5850 %
Double Excitation Contribution : 8.4150 %
||T1||/||T2|| : 3.2990
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 | | 0.800201 |
| 2 1 | 2 4 | 95 | | -0.465599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.060474 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075123 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058750 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.076717 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.059265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191400
Printed all double excitations greater than 0.058017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5280 %
Double Excitation Contribution : 8.4720 %
||T1||/||T2|| : 3.2869
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 | | -0.192884 |
| 1 2 | 2 1 | 126 | | -0.287138 |
| 1 2 | 3 1 | 127 | | -0.796648 |
| 1 2 | 4 1 | 128 | | -0.296823 |
| 1 2 | 7 1 | 131 | | -0.246318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.087533 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.065420 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.074875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191341
Printed all double excitations greater than 0.058213
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913192708 5.2060621834
2 0.2693127877 7.3283737383
3 0.2710765405 7.3763678948
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.173873073159243
@@ 2 2 -107.095879556236440
@@ 2 3 -107.094115803383275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7466 %
Double Excitation Contribution (+/-): 1.0463 % / 2.2071 %
||T1||/||T2|| : 5.4532
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 | | 0.857288 |
| 1 2 | 2 1 | 126 | | -0.417901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.044857 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.036280 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8053 %
Double Excitation Contribution (+/-): 1.0813 % / 2.1134 %
||T1||/||T2|| : 5.5047
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 | | 0.803242 |
| 2 1 | 2 4 | 95 | | -0.476247 |
| 2 1 | 3 4 | 96 | | 0.198607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037630 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.037811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8387 %
Double Excitation Contribution (+/-): 1.0250 % / 2.1363 %
||T1||/||T2|| : 5.5347
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 | | -0.213588 |
| 1 2 | 2 1 | 126 | | -0.290086 |
| 1 2 | 3 1 | 127 | | -0.789281 |
| 1 2 | 4 1 | 128 | | -0.313126 |
| 1 2 | 7 1 | 131 | | -0.272258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.041367 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.036943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035560
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1916792353 5.2158573156
2 0.2700952501 7.3496656240
3 0.2731320401 7.4323008838
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.173513108663457
@@ 3 2 -107.095097093808135
@@ 3 3 -107.092060303797737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2226 %
Double Excitation Contribution : 8.7774 %
||T1||/||T2|| : 3.2238
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 | | 0.837527 |
| 1 3 | 2 1 | 142 | | -0.403166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.077488 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061143 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061675 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.089584 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.069565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5850 %
Double Excitation Contribution : 8.4150 %
||T1||/||T2|| : 3.2990
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 | | 0.800201 |
| 3 1 | 2 4 | 95 | | -0.465599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.060474 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.076717 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059265 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.075123 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191400
Printed all double excitations greater than 0.058017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5280 %
Double Excitation Contribution : 8.4720 %
||T1||/||T2|| : 3.2869
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 | | -0.192884 |
| 1 3 | 2 1 | 142 | | -0.287138 |
| 1 3 | 3 1 | 143 | | -0.796648 |
| 1 3 | 4 1 | 144 | | -0.296823 |
| 1 3 | 7 1 | 147 | | -0.246318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.074875 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.087533 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.065420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191341
Printed all double excitations greater than 0.058213
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no.142
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913192708 5.2060621834
2 0.2693127877 7.3283737383
3 0.2710765405 7.3763678948
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.173873073159285
@@ 3 2 -107.095879556236440
@@ 3 3 -107.094115803383332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7466 %
Double Excitation Contribution (+/-): 1.0463 % / 2.2071 %
||T1||/||T2|| : 5.4532
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 | | 0.857288 |
| 1 3 | 2 1 | 142 | | -0.417901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039609 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.044857 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.036280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8053 %
Double Excitation Contribution (+/-): 1.0813 % / 2.1134 %
||T1||/||T2|| : 5.5047
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 | | 0.803242 |
| 3 1 | 2 4 | 95 | | -0.476247 |
| 3 1 | 3 4 | 96 | | 0.198607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037811 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8387 %
Double Excitation Contribution (+/-): 1.0250 % / 2.1363 %
||T1||/||T2|| : 5.5347
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 | | -0.213588 |
| 1 3 | 2 1 | 142 | | -0.290086 |
| 1 3 | 3 1 | 143 | | -0.789281 |
| 1 3 | 4 1 | 144 | | -0.313126 |
| 1 3 | 7 1 | 147 | | -0.272258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.036943 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.041367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035560
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2544960457 6.9251896800
2 0.2557197447 6.9584882239
3 0.3210329849 8.7357518967
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.110696298198107
@@ 4 2 -107.109472599187797
@@ 4 3 -107.044159358998115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3205 %
Double Excitation Contribution : 8.6795 %
||T1||/||T2|| : 3.2437
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 | | 0.568395 |
| 2 3 | 2 1 | 97 | | -0.323254 |
| 3 2 | 1 1 | 65 | | 0.568379 |
| 3 2 | 2 1 | 66 | | -0.323245 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061676 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.061677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.191124
Printed all double excitations greater than 0.058922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5804 %
Double Excitation Contribution : 8.4196 %
||T1||/||T2|| : 3.2980
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 | | -0.571501 |
| 2 3 | 2 1 | 97 | | 0.320858 |
| 3 2 | 1 1 | 65 | | 0.571701 |
| 3 2 | 2 1 | 66 | | -0.320971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.061326 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.061305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9865 %
Double Excitation Contribution : 9.0135 %
||T1||/||T2|| : 3.1772
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 | | 0.344055 |
| 2 3 | 2 1 | 97 | | 0.551646 |
| 3 2 | 1 1 | 65 | | 0.344231 |
| 3 2 | 2 1 | 66 | | 0.551933 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023559 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022388 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.041252 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.014559 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.029997 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.025715 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.012893 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020969 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019025 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.036378 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.026308 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.022822 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.013412 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.029755 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.013912 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.030063 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040217 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.059072 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027090 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.045682 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.036090 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.020531 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012047 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015045 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.014087 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.012620 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.012284 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.012679 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017172 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.024532 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012665 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017024 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018929 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020964 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019014 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.036355 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.026299 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.022811 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.014782 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.021798 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.018610 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015621 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.027549 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.012456 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.035701 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.022697 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.012863 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.026662 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.029739 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.013905 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.020520 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012041 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015037 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.014080 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.014233 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012292 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.012686 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.017180 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024541 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012669 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017032 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018941 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.017062 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.016092 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.026674 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036337 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.052185 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024425 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040424 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.031505 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.017927 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.013532 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012537 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023554 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022374 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.041225 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.014550 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.029986 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025703 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.012886 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.026664 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036319 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.052157 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024413 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040402 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.031487 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014787 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.021810 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.018620 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015630 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.027564 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.012463 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.035720 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.022710 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.012870 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.026677 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.014076 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012637 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.014223 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.013404 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.017053 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.016085 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.017918 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.013525 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012531 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.030050 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040199 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.059040 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027075 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.045657 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.036070 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.012616 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.014072 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190774
Printed all double excitations greater than 0.012009
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2536746821 6.9028392398
2 0.2555151961 6.9529221732
3 0.3208521231 8.7308303966
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.111517661786252
@@ 4 2 -107.109677147794827
@@ 4 3 -107.044340220805950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9504 %
Double Excitation Contribution (+/-): 0.9208 % / 2.1287 %
||T1||/||T2|| : 5.6384
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 | | 0.580604 |
| 2 3 | 2 1 | 97 | | -0.335050 |
| 3 2 | 1 1 | 65 | | 0.580615 |
| 3 2 | 2 1 | 66 | | -0.335056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007048 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008126 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008978 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (+) 56855 | 0.007238 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008424 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015502 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018955 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030871 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013221 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023918 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019205 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010629 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007854 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007465 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013734 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008938 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016853 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023248 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027291 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009359 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011634 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019763 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021110 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015806 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016795 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008661 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009191 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007046 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008273 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008747 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007270 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009997 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015763 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007919 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013156 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009688 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008997 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009707 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007659 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008456 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.013337 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.014292 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.017483 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018779 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.010837 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011505 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | 0.007091 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012688 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013764 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014543 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015445 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007234 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013735 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016853 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027290 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011634 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021110 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.016795 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009191 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007479 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008272 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009075 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009863 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007293 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007122 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007748 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008273 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008747 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007759 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010460 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011419 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008997 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.009708 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007659 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008456 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013337 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014292 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017483 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018779 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010837 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011505 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.007091 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012689 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013764 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014543 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015445 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009181 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010523 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013954 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007375 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011024 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011715 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007928 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008309 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.007048 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008126 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008978 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (+) 65721 | 0.007238 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.008424 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007046 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015502 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018955 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030870 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013220 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023918 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019205 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010629 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008938 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009181 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013953 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007375 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011714 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008309 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007234 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007480 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008272 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009076 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009863 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007293 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007122 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007748 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007759 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010460 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011419 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007854 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007465 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007271 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009997 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015762 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007919 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013156 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009688 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023247 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010523 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009358 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019762 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011024 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015806 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007927 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.006985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8187 %
Double Excitation Contribution (+/-): 0.9496 % / 2.2317 %
||T1||/||T2|| : 5.5166
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 | | -0.587396 |
| 2 3 | 2 1 | 97 | | 0.329934 |
| 3 2 | 1 1 | 65 | | 0.587504 |
| 3 2 | 2 1 | 66 | | -0.329991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007147 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008237 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009102 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (+) 56855 | 0.007335 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008538 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.017840 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020330 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031763 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013665 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024330 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.019495 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010792 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007963 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007571 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014254 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009341 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017397 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.024074 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027868 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009679 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011865 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020342 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021326 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.016112 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.016986 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008834 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009285 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008173 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008640 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009653 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011180 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016086 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008149 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013089 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009579 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009138 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009851 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007772 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008592 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.013537 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.014495 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017742 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019050 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010982 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011658 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | -0.007204 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012866 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013956 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014741 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015656 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007331 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014252 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017394 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027863 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011862 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021322 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.016983 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009283 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.007415 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008184 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008977 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009743 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007213 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007655 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008172 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008638 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007881 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010631 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011593 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009139 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.009853 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007774 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008594 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013540 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014498 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017746 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019054 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010984 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011660 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.007205 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012868 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013959 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014743 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.015658 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009584 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010752 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013979 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007557 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011247 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011481 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007860 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008142 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007146 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.008236 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.009100 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (+) 65721 | -0.007333 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.008537 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.017838 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020327 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.031757 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013662 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024325 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.019492 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010790 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009340 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009582 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013976 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007556 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011480 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008141 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007332 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007416 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008185 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008978 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009744 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007214 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007656 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007880 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.010629 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011590 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007962 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007570 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009651 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011178 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016083 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008148 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013087 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009578 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.024070 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010750 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009676 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020338 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011246 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.016109 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007859 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.007135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5412 %
Double Excitation Contribution (+/-): 1.1154 % / 2.3434 %
||T1||/||T2|| : 5.2831
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 | | 0.360615 |
| 2 3 | 2 1 | 97 | | 0.563666 |
| 3 2 | 1 1 | 65 | | 0.360292 |
| 3 2 | 2 1 | 66 | | 0.563156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010879 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014029 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021735 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008321 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015743 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013440 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009526 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023581 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012275 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018413 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019184 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009278 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012810 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013812 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011056 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011927 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.014269 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.015160 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.016863 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017716 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.029868 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.012851 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023232 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.018408 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010427 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007710 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008658 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009027 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012033 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012864 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008237 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008937 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009308 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009936 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009532 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012286 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019201 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013826 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011938 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.007523 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.010140 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.011108 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | -0.008432 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.009488 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007971 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.012867 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.014042 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.016877 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.018211 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.010834 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.011573 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.012472 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.013601 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.014283 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.015175 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010437 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007718 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007474 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008650 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.009020 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012022 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012852 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008228 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008928 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009299 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009927 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.007851 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.008694 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.008200 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015133 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015735 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.023414 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.026355 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011492 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.019002 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020552 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.014958 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.016066 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008447 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009099 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010887 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014040 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021754 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008328 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015759 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013454 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023604 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015148 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015753 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.026381 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011502 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020567 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.016080 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.007516 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.010129 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.011096 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | -0.008423 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.009479 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007963 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.012857 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.014032 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.016865 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.018198 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.010826 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.011564 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.012462 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.013590 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007481 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.007860 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.008704 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.008209 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009107 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.016879 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017738 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.029898 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012863 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023249 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.018424 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.018429 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.023437 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009286 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012821 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.019016 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011066 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.014971 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.007439
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 : -107.3651923439180393
Iter. 1: Coupled cluster CCSD energy : -107.3532800228116457
Iter. 2: Coupled cluster CCSD energy : -107.3573624252132817
Iter. 3: Coupled cluster CCSD energy : -107.3597732128951492
Iter. 4: Coupled cluster CCSD energy : -107.3595543780508876
Iter. 5: Coupled cluster CCSD energy : -107.3594468686908812
Iter. 6: Coupled cluster CCSD energy : -107.3594226435536143
Iter. 7: Coupled cluster CCSD energy : -107.3594121935935135
Iter. 8: Coupled cluster CCSD energy : -107.3594066040716370
Iter. 9: Coupled cluster CCSD energy : -107.3594074189774119
Iter. 10: Coupled cluster CCSD energy : -107.3594074539929721
Iter. 11: Coupled cluster CCSD energy : -107.3594076017526646
Iter. 12: Coupled cluster CCSD energy : -107.3594076536358273
Iter. 13: Coupled cluster CCSD energy : -107.3594076252594363
Iter. 14: Coupled cluster CCSD energy : -107.3594075945398600
Iter. 15: Coupled cluster CCSD energy : -107.3594075874691782
CCSD energy converged to within 0.10D-07 is -107.359407587469
Final 2-norm of the CC vector function: 1.67543575D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9861008374
Total RSTAR energy: -107.3651923439
Total CCSD energy: -107.3594075875
+--------------------------------------------+
! 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 0.2480931754 6.7509587168
2 0.2897422334 7.8842872359
3 0.3044738027 8.2851536258
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.111314412027951
@@ 1 2 -107.069665354031827
@@ 1 3 -107.054933784817791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1914 %
Double Excitation Contribution : 4.8086 %
||T1||/||T2|| : 4.4493
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 | | 0.831226 |
| 1 1 | 2 4 | 170 | | -0.438102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.047317 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.047132 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.044746 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.044556 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.044746 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.044556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195132
Printed all double excitations greater than 0.043857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1008 %
Double Excitation Contribution : 4.8992 %
||T1||/||T2|| : 4.4058
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 | | -0.541696 |
| 2 2 | 2 1 | 226 | | 0.361700 |
| 3 3 | 1 1 | 256 | | 0.541696 |
| 3 3 | 2 1 | 257 | | -0.361700 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010591 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009022 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.013996 |
| 2 1 2 1 | 2 13 1 3 | 226 125 | 25550 | -0.009138 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.009537 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.013274 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.011891 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.010586 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.017166 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.012354 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.024005 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.015655 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.015720 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | 0.012157 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009674 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.019220 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013047 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022725 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.015662 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.011281 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.010591 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009022 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013996 |
| 3 1 3 1 | 2 13 1 3 | 257 125 | 33021 | 0.009138 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.009537 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.013274 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.011891 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.010586 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.017166 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.012354 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.024005 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.015655 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.015720 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.012157 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009674 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.019220 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013047 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.022725 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.015662 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.011281 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.016369 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.032155 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.043003 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.020671 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.038185 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.031419 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.018623 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011418 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.014746 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013664 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011256 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.014692 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.031876 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.017662 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.026776 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.019514 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.013152 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010510 |
| 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012727 |
| 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.013300 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015425 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | 27255 | -0.010145 |
| 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.009958 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.025576 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.010748 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.027596 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.023802 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.013534 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.011052 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010291 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009036 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.014076 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018019 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.014307 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.009239 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.025576 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.014076 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.010748 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.027596 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018019 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.023802 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.014307 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.013534 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.009239 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011052 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010291 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | -0.009036 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.016369 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032155 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.043003 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.020671 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.038185 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.031419 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.018623 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011418 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.014746 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013664 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.011256 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.014692 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.031876 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.017662 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.026776 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.019514 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.013152 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010510 |
| 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012727 |
| 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.013300 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015425 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | 34974 | 0.010145 |
| 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.009958 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | 0.010891 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010944 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010944 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.010891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.008854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9667 %
Double Excitation Contribution : 5.0333 %
||T1||/||T2|| : 4.3437
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 | | 0.590851 |
| 2 2 | 2 1 | 226 | | -0.320605 |
| 3 3 | 1 1 | 256 | | 0.590851 |
| 3 3 | 2 1 | 257 | | -0.320605 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011345 |
| 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009757 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.015032 |
| 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.010253 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.014345 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.011825 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.010851 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.017578 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.009552 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.025230 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.012585 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.016327 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.009860 |
| 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.010648 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.020455 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.010872 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.024263 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013190 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.012202 |
| 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | -0.009056 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011345 |
| 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009757 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.015032 |
| 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010253 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.014345 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.011825 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.010851 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.017578 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.009552 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.025230 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.012585 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.016327 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.009860 |
| 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.010648 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020455 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.010872 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024263 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.013190 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.012202 |
| 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | -0.009056 |
| 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017706 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.032438 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.043499 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.020681 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.039861 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.033815 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.019762 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.012242 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015756 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.015002 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.012314 |
| 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.012855 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.025325 |
| 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.014325 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.021802 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.016582 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.011033 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.028705 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.026009 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034281 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.016172 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.030547 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.025838 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.014681 |
| 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.008977 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.011751 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011280 |
| 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | -0.009741 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.026009 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.020538 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.019430 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.011324 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.016423 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.012215 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.034281 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019430 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.009372 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.016172 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.011324 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.030547 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.016423 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.025838 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.012215 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.014681 |
| 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.008977 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011751 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011280 |
| 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | -0.009741 |
| 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017706 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032438 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.043499 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.020681 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039861 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.033815 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.019762 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.012242 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015756 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.015002 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.012314 |
| 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.012855 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.025325 |
| 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.014325 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.021802 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.016582 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.011033 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011828 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011828 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011828 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.008974
--------------------------
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 0.2446079786 6.6561216876
2 0.2819582259 7.6724736158
3 0.2869412873 7.8080696133
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.114799608830751
@@ 1 2 -107.077449361579710
@@ 1 3 -107.072466300209015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3489 %
Double Excitation Contribution (+/-): 0.4806 % / 1.1705 %
||T1||/||T2|| : 7.7179
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 | | 0.826651 |
| 1 1 | 2 4 | 170 | | -0.449392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | 0.005467 |
| 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.006735 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006393 |
| 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.006786 |
| 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.005730 |
| 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | 0.005471 |
| 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.008045 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.006717 |
| 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011177 |
| 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.006012 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.006199 |
| 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.010390 |
| 1 1 1 1 | 2 23 4 3 | 170 135 | (-) 14500 | 0.005649 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007552 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.009909 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008573 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.008611 |
| 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.016217 |
| 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007650 |
| 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.022826 |
| 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.015978 |
| 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.008293 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.018583 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023400 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.012121 |
| 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.005702 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | 0.006424 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | -0.005158 |
| 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.008897 |
| 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | 0.012148 |
| 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.009114 |
| 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.010092 |
| 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.012875 |
| 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.006726 |
| 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | -0.005633 |
| 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006193 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008718 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009901 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011302 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013023 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.019158 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.022353 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.009318 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.010777 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.018436 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022242 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.014369 |
| 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.017522 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.008862 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.010366 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005345 |
| 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.006123 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007402 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.009230 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006013 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006671 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | -0.006130 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.008237 |
| 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.005296 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.005908 |
| 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.007117 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.009985 |
| 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.011970 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | -0.005154 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.006120 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.009982 |
| 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012193 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | -0.007343 |
| 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | -0.009125 |
| 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.005769 |
| 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | -0.005204 |
| 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006193 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008718 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009901 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011302 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013023 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.019158 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.022353 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.009318 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.010777 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.018436 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022242 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.014369 |
| 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.017522 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.008862 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.010366 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005345 |
| 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.006123 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007402 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.009230 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006013 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006671 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | -0.006130 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.008237 |
| 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.005296 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.005908 |
| 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.007117 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.009985 |
| 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.011970 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | -0.005154 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.006120 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.009982 |
| 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012193 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | -0.007343 |
| 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | -0.009125 |
| 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.005769 |
| 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | -0.005204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.005140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5104 %
Double Excitation Contribution (+/-): 0.5220 % / 0.9675 %
||T1||/||T2|| : 8.1323
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 | | 0.521495 |
| 2 2 | 2 1 | 226 | | -0.372856 |
| 2 2 | 3 1 | 227 | | 0.222684 |
| 3 3 | 1 1 | 256 | | 0.521495 |
| 3 3 | 2 1 | 257 | | -0.372856 |
| 3 3 | 3 1 | 258 | | 0.222684 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.004930 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005129 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006621 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006342 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.005096 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.005675 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005156 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.007373 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.008170 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.005677 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006233 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009963 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.011479 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006949 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008001 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006644 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007539 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005641 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006191 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007741 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009225 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005699 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006698 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009244 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010924 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006940 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008052 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005448 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.004930 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005129 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006621 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.006342 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.005096 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.005675 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.005156 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.007373 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.008170 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.005677 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.006233 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.009963 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.011479 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006949 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008001 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006644 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007539 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005641 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006191 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.007741 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009225 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005699 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006698 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009244 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010924 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006940 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008052 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005448 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014725 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.006304 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016783 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014786 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.008566 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005385 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007010 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006539 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.005481 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008486 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.011563 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009703 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.006153 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005312 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005395 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.005735 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.011193 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011107 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.014547 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.011747 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.006917 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.004965 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012080 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.012996 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009684 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011311 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.005522 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.006432 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005279 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004920 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011107 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.010600 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011396 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006731 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.006460 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009127 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.008946 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006246 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007242 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014547 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.011747 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011396 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006731 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009936 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.004925 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005916 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.006917 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.004965 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.006460 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.004925 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012080 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.012996 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009127 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.008946 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005916 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009684 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011311 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.006246 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007242 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.005522 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.006432 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005279 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004920 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014725 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.006304 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.016783 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014786 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.008566 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005385 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007010 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006539 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | -0.005481 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008486 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.011563 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009703 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.006153 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005312 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005395 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.005735 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005261 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005261 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005261 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.004882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4323 %
Double Excitation Contribution (+/-): 0.3762 % / 1.1915 %
||T1||/||T2|| : 7.9238
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 | | 0.540294 |
| 2 2 | 2 1 | 226 | | -0.371227 |
| 2 2 | 3 1 | 227 | | 0.201659 |
| 3 3 | 1 1 | 256 | | -0.540294 |
| 3 3 | 2 1 | 257 | | 0.371227 |
| 3 3 | 3 1 | 258 | | -0.201659 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005278 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005203 |
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006982 |
| 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006627 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.005053 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.005984 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005317 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.007343 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.008621 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.005303 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006430 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.010093 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.012026 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006640 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008119 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006692 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.007894 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005387 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006305 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007898 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009624 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005520 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006753 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009436 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011381 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006730 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008105 |
| 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005649 |
| 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005278 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.005203 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006982 |
| 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.006627 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.005053 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.005984 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005317 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007343 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008621 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.005303 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006430 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010093 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012026 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.006640 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008119 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.006692 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.007894 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.005387 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.006305 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007898 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009624 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005520 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006753 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009436 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011381 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006730 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008105 |
| 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005649 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015682 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.006683 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017599 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015421 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.008932 |
| 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005605 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007290 |
| 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006800 |
| 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.005676 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008834 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.011747 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009754 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.006198 |
| 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005332 |
| 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005109 |
| 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.005310 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.013295 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013088 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.010849 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.017271 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008261 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011557 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.014840 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009802 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012069 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.005510 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007000 |
| 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005553 |
| 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.005137 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013088 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.012191 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.006052 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.013062 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007371 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.007798 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010727 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.005895 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007575 |
| 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005125 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.010849 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.017271 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.006052 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.013062 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.010764 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.005498 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006435 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008261 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007371 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.005498 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011557 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.014840 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.007798 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.010727 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006435 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.009802 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.012069 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.005895 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.007575 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.005510 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.007000 |
| 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.005125 |
| 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005553 |
| 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | -0.005137 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.015682 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.006683 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017599 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.015421 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.008932 |
| 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005605 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007290 |
| 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006800 |
| 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005676 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008834 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011747 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.009754 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.006198 |
| 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005332 |
| 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005109 |
| 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | -0.005310 |
| 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005457 |
| 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005402 |
| 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005402 |
| 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.005457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.005008
*******************************************************************************
--------------------------
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 0.2306822490 6.2771833091
2 0.3077810338 8.3751479628
3 0.3110907374 8.4652095794
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.128725338425895
@@ 2 2 -107.051626553687356
@@ 2 3 -107.048316850073846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0197 %
Double Excitation Contribution : 4.9803 %
||T1||/||T2|| : 4.3680
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 | | 0.831097 |
| 1 2 | 2 1 | 126 | | -0.434142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.057262 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.056829 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.046694 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.045358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2143 %
Double Excitation Contribution : 4.7857 %
||T1||/||T2|| : 4.4605
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 | | 0.754930 |
| 2 1 | 2 4 | 95 | | -0.519887 |
| 2 1 | 3 4 | 96 | | 0.252318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010324 |
| 2 1 1 1 | 2 36 4 2 | 95 92 | 17931 | 0.009924 |
| 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.014930 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012085 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.020563 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.010752 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | 26733 | 0.018762 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.013769 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.012038 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.009033 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.020320 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.018630 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.015365 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.029728 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.014276 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.042724 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.027457 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.018277 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.023318 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.041036 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.018347 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.039922 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.032936 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.018227 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | 0.010746 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.016000 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012460 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | -0.014592 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.009402 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.015334 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | 27058 | 0.013435 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.008812 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | 0.022288 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.011419 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.029319 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.021447 |
| 2 1 1 1 | 19 27 1 3 | 19 139 | 27067 | 0.009011 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | -0.023564 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029630 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.015247 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.015726 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.019208 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.029253 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.015346 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.028856 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.020721 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.013517 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.012133 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | 0.010250 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.012558 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.016677 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.027608 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.014051 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.027760 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.020564 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.013044 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.011722 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | 0.010119 |
| 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.009857 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.013994 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | 0.010315 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.013008 |
| 2 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.010115 |
| 2 1 1 1 | 4 30 1 3 | 4 142 | 27640 | -0.008844 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011249 |
| 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | 0.009580 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.010273 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.009552 |
| 1 1 2 1 | 11 36 1 2 | 135 92 | 17971 | 0.008781 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.011153 |
| 1 1 2 1 | 14 36 1 2 | 138 92 | 17974 | -0.009010 |
| 1 1 2 1 | 19 36 1 2 | 143 92 | 17979 | 0.009314 |
| 1 1 2 1 | 42 36 1 2 | 166 92 | 18002 | 0.008774 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.011131 |
| 1 1 2 1 | 45 36 1 2 | 169 92 | 18005 | -0.008998 |
| 1 1 2 1 | 50 36 1 2 | 174 92 | 18010 | 0.009296 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | 26781 | -0.016587 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | 0.033587 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.041847 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009727 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.021395 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.010707 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | 26799 | 0.011389 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.020769 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.025291 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.042486 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.019268 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.040834 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.033215 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | -0.018557 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | 0.010893 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | 27003 | 0.010097 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | 27009 | 0.013887 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | 27019 | -0.012814 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | 27027 | -0.009279 |
| 1 1 2 1 | 27 28 1 3 | 151 140 | 27395 | -0.011540 |
| 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | 0.011539 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.015729 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | -0.014309 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | 27403 | 0.010471 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | 0.016296 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | -0.012521 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | -0.014706 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | -0.012866 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | -0.012625 |
| 4 1 3 1 | 10 28 1 3 | 190 140 | 27434 | 0.009937 |
| 4 1 3 1 | 12 29 1 3 | 192 141 | 27632 | 0.009615 |
| 4 1 3 1 | 15 29 1 3 | 195 141 | 27635 | 0.010219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195156
Printed all double excitations greater than 0.008750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1539 %
Double Excitation Contribution : 4.8461 %
||T1||/||T2|| : 4.4312
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 | | -0.232794 |
| 1 2 | 2 1 | 126 | | -0.242039 |
| 1 2 | 3 1 | 127 | | -0.785167 |
| 1 2 | 4 1 | 128 | | -0.318357 |
| 1 2 | 7 1 | 131 | | -0.299271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.054744 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.052685 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | -0.047616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044028
*******************************************************************************
--------------------------
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 0.2283774531 6.2144666205
2 0.3053350686 8.3085898641
3 0.3072874296 8.3617163092
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.131030134395601
@@ 2 2 -107.054072518882194
@@ 2 3 -107.052120157888538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3387 %
Double Excitation Contribution (+/-): 0.4291 % / 1.2323 %
||T1||/||T2|| : 7.6936
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 | | 0.831454 |
| 1 2 | 2 1 | 126 | | -0.447448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.027985 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.028122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4035 %
Double Excitation Contribution (+/-): 0.4256 % / 1.1710 %
||T1||/||T2|| : 7.8509
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 | | 0.730408 |
| 2 1 | 2 4 | 95 | | -0.521322 |
| 2 1 | 3 4 | 96 | | 0.261382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007238 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005865 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006039 |
| 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009954 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005515 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.005217 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005951 |
| 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.009082 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006662 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.005468 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009360 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008802 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.007576 |
| 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014076 |
| 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.006766 |
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.020539 |
| 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.013197 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007736 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008886 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.009852 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.011339 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.017131 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019921 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.007721 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.008928 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016069 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019375 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.013236 |
| 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.015946 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.007540 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.008845 |
| 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.005212 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.006215 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007761 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005491 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006035 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005227 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007062 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.006648 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006242 |
| 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.010426 |
| 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005341 |
| 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014363 |
| 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010436 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011710 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014798 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007692 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005146 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007796 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.008980 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013617 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007066 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.011224 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014101 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | -0.008437 |
| 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.010315 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.005602 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.006632 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006006 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005101 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.005468 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006355 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007292 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008435 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011863 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013949 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.006205 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007101 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011631 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014010 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.008385 |
| 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.010366 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.005651 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.006581 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005908 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005091 |
| 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007008 |
| 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | -0.005403 |
| 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006858 |
| 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005715 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005120 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005138 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.006015 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.005864 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.005278 |
| 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005417 |
| 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005404 |
| 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008030 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.016239 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020263 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010394 |
| 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005200 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005531 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008003 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.010816 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.014858 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.019786 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.005872 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.008808 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015743 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.019478 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.013392 |
| 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.015991 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.007488 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.008870 |
| 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.005218 |
| 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | -0.005099 |
| 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.006980 |
| 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | 0.006440 |
| 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006233 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.006726 |
| 1 1 2 1 | 35 28 1 3 | 159 140 | (-) 27403 | -0.005312 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.006280 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.007825 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005591 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.006033 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005297 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.007072 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005540 |
| 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006840 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.005380 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006680 |
| 4 1 3 1 | 10 28 1 3 | 190 140 | (-) 27434 | -0.005232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.005054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.4100 % / 1.1949 %
||T1||/||T2|| : 7.8300
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 | | -0.261290 |
| 1 2 | 2 1 | 126 | | -0.228116 |
| 1 2 | 3 1 | 127 | | -0.751346 |
| 1 2 | 4 1 | 128 | | -0.328648 |
| 1 2 | 7 1 | 131 | | -0.325284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.005244 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.005112 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.005211 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.009453 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.009081 |
| 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.007461 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.006915 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.007158 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.006123 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.006871 |
| 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | 0.005591 |
| 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | -0.005218 |
| 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.007173 |
| 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007223 |
| 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | 0.006951 |
| 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.007177 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006094 |
| 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.009761 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006495 |
| 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | 0.009299 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.010755 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.013918 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.025181 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.011095 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.024782 |
| 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.022463 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012322 |
| 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | 0.007716 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.009607 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.010012 |
| 2 1 1 1 | 18 18 1 4 | 18 186 | (-) 36278 | -0.007715 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007619 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.009020 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.009658 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.011250 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.017190 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.020691 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.007227 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.008593 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.015943 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.019444 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | -0.014681 |
| 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | 0.017725 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.007399 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009272 |
| 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | 0.005707 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (+) 36306 | -0.005715 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.007194 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | (+) 36308 | 0.006273 |
| 2 1 1 1 | 17 18 2 4 | 48 186 | (-) 36308 | -0.007667 |
| 2 1 1 1 | 18 18 2 4 | 49 186 | (+) 36309 | 0.005140 |
| 2 1 1 1 | 18 18 2 4 | 49 186 | (-) 36309 | -0.006134 |
| 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.007370 |
| 2 1 1 1 | 11 19 2 4 | 42 187 | (-) 36498 | -0.005335 |
| 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.007116 |
| 2 1 1 1 | 17 19 2 4 | 48 187 | (-) 36504 | 0.005149 |
| 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.005748 |
| 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | -0.006972 |
| 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.006413 |
| 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.010163 |
| 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.005416 |
| 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.010767 |
| 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.008825 |
| 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.005496 |
| 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.005237 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.006423 |
| 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.008977 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.005939 |
| 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | -0.007253 |
| 2 1 1 1 | 31 23 4 4 | 124 191 | (-) 37364 | 0.005432 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | 0.005400 |
| 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | -0.008557 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | 0.005597 |
| 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | -0.007934 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (+) 37444 | -0.006361 |
| 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | 0.008285 |
| 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | -0.009712 |
| 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | -0.014065 |
| 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.005667 |
| 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | -0.005119 |
| 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.007203 |
| 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | -0.006712 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.012740 |
| 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | -0.005700 |
| 2 1 1 1 | 30 46 4 4 | 123 214 | (+) 41871 | 0.006440 |
| 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | 0.006244 |
| 2 1 1 1 | 13 55 3 4 | 75 223 | (-) 43587 | 0.007529 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.005198 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.005316 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.005173 |
| 1 1 2 1 | 1 48 1 3 | 125 160 | (-) 31289 | -0.005475 |
| 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.005774 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.005755 |
| 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | -0.006335 |
| 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.005880 |
| 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | 0.005648 |
| 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.008005 |
| 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.007152 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.006649 |
| 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | -0.011278 |
| 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | -0.016936 |
| 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.009800 |
| 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | -0.008119 |
| 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | 0.013369 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.015525 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | 0.007624 |
| 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.006299 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.006885 |
| 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.008934 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (+) 36586 | -0.005318 |
| 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.006897 |
| 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | -0.006227 |
| 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | 0.005254 |
| 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | -0.009092 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | -0.009524 |
| 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | 0.009673 |
| 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.008136 |
| 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | 0.010870 |
| 2 2 1 2 | 8 12 4 1 | 101 236 | (-) 46161 | 0.005424 |
| 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | -0.007529 |
| 1 3 2 3 | 39 23 1 1 | 163 278 | (-) 54455 | 0.005424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.005067
*******************************************************************************
--------------------------
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 0.2306822490 6.2771833091
2 0.3077810338 8.3751479628
3 0.3110907374 8.4652095794
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.128725338425937
@@ 3 2 -107.051626553687356
@@ 3 3 -107.048316850073874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0197 %
Double Excitation Contribution : 4.9803 %
||T1||/||T2|| : 4.3680
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 | | 0.831097 |
| 1 3 | 2 1 | 142 | | -0.434142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.045358 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.057262 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.056829 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.046694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2143 %
Double Excitation Contribution : 4.7857 %
||T1||/||T2|| : 4.4605
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 | | 0.754930 |
| 3 1 | 2 4 | 95 | | -0.519887 |
| 3 1 | 3 4 | 96 | | 0.252318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010324 |
| 3 1 1 1 | 2 36 4 2 | 95 92 | 17931 | 0.009924 |
| 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.014930 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012085 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.020563 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | -0.010752 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | 26733 | 0.018762 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | 0.013769 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.012038 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.009033 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.020320 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.018630 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.015365 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | -0.029728 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.014276 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | -0.042724 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.027457 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.020769 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.025291 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.042486 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.019268 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.040834 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.033215 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | -0.018557 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | 0.010893 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.016296 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | -0.012521 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | -0.014706 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.009402 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.015334 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | 27058 | 0.013435 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.008812 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | 0.022288 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.011419 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | 27063 | 0.029319 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.021447 |
| 3 1 1 1 | 19 27 1 3 | 19 139 | 27067 | 0.009011 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | -0.023564 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029630 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | -0.015247 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.012558 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.016677 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | 0.027608 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.014051 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.027760 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | 27117 | -0.020564 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | 0.013044 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.011722 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | 0.010119 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.015726 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.019208 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | 0.029253 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.015346 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.028856 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | 27148 | -0.020721 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | 0.013517 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.012133 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | 0.010250 |
| 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | -0.009857 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | 27349 | -0.013994 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | 0.010315 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.013008 |
| 3 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.010115 |
| 3 1 1 1 | 4 30 1 3 | 4 142 | 27640 | -0.008844 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011249 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.009552 |
| 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | 0.009580 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.010273 |
| 4 1 2 1 | 11 36 1 2 | 135 92 | 17971 | 0.008774 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.011131 |
| 4 1 2 1 | 14 36 1 2 | 138 92 | 17974 | -0.008998 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | 26781 | -0.016587 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | 0.033587 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.041847 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009727 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | 0.021395 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.010707 |
| 1 1 3 1 | 3 36 1 2 | 143 92 | 17979 | 0.009296 |
| 1 1 3 1 | 26 36 1 2 | 166 92 | 18002 | 0.008781 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.011153 |
| 1 1 3 1 | 29 36 1 2 | 169 92 | 18005 | -0.009010 |
| 1 1 3 1 | 34 36 1 2 | 174 92 | 18010 | 0.009314 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | 26799 | 0.011389 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.018277 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.023318 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.041036 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.018347 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.039922 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.032936 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | -0.018227 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | 0.010746 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | 0.016000 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | -0.012460 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | -0.014592 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | 27003 | 0.010097 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | 27009 | 0.013887 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | 27019 | -0.012814 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | 27027 | -0.009279 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | -0.012866 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | -0.012625 |
| 1 1 3 1 | 19 28 1 3 | 159 140 | 27403 | 0.009937 |
| 1 1 3 1 | 42 28 1 3 | 182 140 | 27426 | -0.011540 |
| 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | 0.011539 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.015729 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | -0.014309 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | 27434 | 0.010471 |
| 1 1 3 1 | 52 29 1 3 | 192 141 | 27632 | 0.009615 |
| 1 1 3 1 | 55 29 1 3 | 195 141 | 27635 | 0.010219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195156
Printed all double excitations greater than 0.008750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1539 %
Double Excitation Contribution : 4.8461 %
||T1||/||T2|| : 4.4312
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 | | -0.232794 |
| 1 3 | 2 1 | 142 | | -0.242039 |
| 1 3 | 3 1 | 143 | | -0.785167 |
| 1 3 | 4 1 | 144 | | -0.318357 |
| 1 3 | 7 1 | 147 | | -0.299271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.054744 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.052685 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | -0.047616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044028
*******************************************************************************
--------------------------
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 0.2283774531 6.2144666205
2 0.3053350686 8.3085898641
3 0.3072874296 8.3617163092
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.131030134395630
@@ 3 2 -107.054072518882194
@@ 3 3 -107.052120157888581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3387 %
Double Excitation Contribution (+/-): 0.4291 % / 1.2323 %
||T1||/||T2|| : 7.6936
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 | | 0.831454 |
| 1 3 | 2 1 | 142 | | -0.447448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.027985 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.028122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4035 %
Double Excitation Contribution (+/-): 0.4256 % / 1.1710 %
||T1||/||T2|| : 7.8509
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 | | 0.730408 |
| 3 1 | 2 4 | 95 | | -0.521322 |
| 3 1 | 3 4 | 96 | | 0.261382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007238 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005865 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.006039 |
| 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009954 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005515 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.005217 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005951 |
| 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.009082 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006662 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.005468 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009360 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008802 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.007576 |
| 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014076 |
| 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.006766 |
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.020539 |
| 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.013197 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008003 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010816 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.014858 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.019786 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.005872 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.008808 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015743 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019478 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.013392 |
| 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.015991 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.007488 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.008870 |
| 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.005218 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.006280 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007825 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005591 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006033 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005297 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007072 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.006648 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006242 |
| 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.010426 |
| 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005341 |
| 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014363 |
| 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010436 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011710 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014798 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007692 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006355 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008435 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.013949 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007101 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014010 |
| 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.010366 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.006581 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005908 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005091 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005146 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007796 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.008980 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.013617 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007066 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.011224 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014101 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | -0.008437 |
| 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.010315 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.005602 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.006632 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006006 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005101 |
| 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.007008 |
| 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | -0.005403 |
| 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006858 |
| 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005715 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005138 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005120 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.006015 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.005864 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.005278 |
| 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005404 |
| 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008030 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.016239 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020263 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.010394 |
| 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005200 |
| 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005417 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005531 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008886 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.011339 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.019921 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.008928 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.019375 |
| 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.015946 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.008845 |
| 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.005212 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.007761 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.006035 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.007062 |
| 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | -0.005099 |
| 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.006980 |
| 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | 0.006440 |
| 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006840 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006680 |
| 1 1 3 1 | 19 28 1 3 | 159 140 | (-) 27403 | -0.005232 |
| 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006233 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.006726 |
| 1 1 3 1 | 50 28 1 3 | 190 140 | (-) 27434 | -0.005312 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007736 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.009852 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.017131 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.007721 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.016069 |
| 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.013236 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.007540 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.006215 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005491 |
| 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005227 |
| 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005540 |
| 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.005380 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.005468 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007292 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.011863 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.006205 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.011631 |
| 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | 0.008385 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.005651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.005054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.4100 % / 1.1949 %
||T1||/||T2|| : 7.8300
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 | | -0.261290 |
| 1 3 | 2 1 | 142 | | -0.228116 |
| 1 3 | 3 1 | 143 | | -0.751346 |
| 1 3 | 4 1 | 144 | | -0.328648 |
| 1 3 | 7 1 | 147 | | -0.325284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.005244 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.005316 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.005173 |
| 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | -0.007529 |
| 3 1 1 1 | 23 29 1 4 | 23 197 | (-) 38439 | 0.005424 |
| 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.005774 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.005755 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.007158 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.006871 |
| 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | 0.005591 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.005211 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.009453 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.009081 |
| 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.007461 |
| 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.007173 |
| 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007223 |
| 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | 0.006951 |
| 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.008005 |
| 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.007152 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.006649 |
| 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | -0.011278 |
| 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | -0.016936 |
| 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.009800 |
| 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | -0.008119 |
| 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | 0.013369 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.015525 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | 0.007624 |
| 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.006299 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.009020 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.011250 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.020691 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.008593 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.019444 |
| 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | 0.017725 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009272 |
| 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | 0.005707 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.007194 |
| 3 1 1 1 | 23 41 3 4 | 85 209 | (-) 40853 | -0.007667 |
| 3 1 1 1 | 24 41 3 4 | 86 209 | (-) 40854 | -0.006134 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.010755 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.013918 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.025181 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.011095 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.024782 |
| 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.022463 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012322 |
| 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | 0.007716 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.009607 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.010012 |
| 3 1 1 1 | 24 41 4 4 | 117 209 | (-) 40885 | -0.007715 |
| 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.007370 |
| 3 1 1 1 | 17 42 4 4 | 110 210 | (-) 41074 | -0.005335 |
| 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.007116 |
| 3 1 1 1 | 23 42 4 4 | 116 210 | (-) 41080 | 0.005149 |
| 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.005748 |
| 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | -0.006972 |
| 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.008825 |
| 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.005496 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.005939 |
| 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | -0.008557 |
| 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | -0.007934 |
| 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | 0.008285 |
| 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | 0.005254 |
| 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | -0.009092 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | -0.009524 |
| 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | 0.009673 |
| 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | -0.009712 |
| 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.007203 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.005198 |
| 4 1 2 1 | 1 48 1 3 | 125 160 | (-) 31289 | -0.005475 |
| 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | -0.005218 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.005112 |
| 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | -0.006335 |
| 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.005880 |
| 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | 0.005648 |
| 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.007177 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006094 |
| 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.009761 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006495 |
| 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | 0.009299 |
| 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.005237 |
| 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.008977 |
| 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.008934 |
| 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.006897 |
| 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.006413 |
| 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.010163 |
| 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.005416 |
| 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.010767 |
| 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | -0.007253 |
| 1 1 3 1 | 52 46 1 4 | 192 214 | (-) 41940 | 0.005432 |
| 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | -0.006227 |
| 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | -0.014065 |
| 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.005667 |
| 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | -0.005119 |
| 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.008136 |
| 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | -0.006712 |
| 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | 0.010870 |
| 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | 0.006244 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.012740 |
| 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | -0.005700 |
| 1 2 3 2 | 51 13 1 1 | 191 237 | (+) 46447 | 0.006440 |
| 1 2 3 2 | 3 22 1 1 | 143 246 | (-) 48163 | -0.007529 |
| 1 3 3 3 | 29 4 1 1 | 169 259 | (-) 50737 | -0.005424 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.009658 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.007227 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.006123 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.015943 |
| 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.006885 |
| 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | -0.005597 |
| 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | 0.014681 |
| 4 1 1 2 | 14 38 2 1 | 30 162 | (+) 76372 | 0.005318 |
| 4 1 1 2 | 1 38 3 1 | 33 162 | (+) 76375 | 0.006361 |
| 4 1 1 2 | 13 52 2 1 | 29 176 | (+) 78135 | -0.005140 |
| 3 1 2 2 | 7 47 1 1 | 71 171 | (+) 77547 | 0.005715 |
| 3 1 2 2 | 21 50 1 1 | 85 174 | (+) 77939 | -0.006273 |
| 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007619 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.006915 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.017190 |
| 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.006423 |
| 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | -0.005400 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.007399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.005067
*******************************************************************************
--------------------------
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 0.2897433650 7.8843180276
2 0.2909656979 7.9175793973
3 0.3643613425 9.9147764811
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.069664222458670
@@ 4 2 -107.068441889575567
@@ 4 3 -106.995046245001674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9649 %
Double Excitation Contribution : 5.0351 %
||T1||/||T2|| : 4.3429
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 | | 0.541313 |
| 2 3 | 2 1 | 97 | | -0.361435 |
| 3 2 | 1 1 | 65 | | 0.541312 |
| 3 2 | 2 1 | 66 | | -0.361434 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010935 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010883 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010883 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010935 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.010583 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009016 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013986 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009530 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013264 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017524 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021794 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.037628 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.017251 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036641 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.031120 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018218 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011295 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014556 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013630 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.011244 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015195 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018470 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030901 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.014146 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029095 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024061 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013916 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011223 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010308 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | -0.009032 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015651 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012614 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015582 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025113 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.012622 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024747 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.019314 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012528 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010276 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010578 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017154 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.023988 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.015709 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009667 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019207 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022708 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011272 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015195 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.018470 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.030901 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.014146 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029095 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024061 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013916 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012345 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.015644 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012148 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013037 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015651 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.012528 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010276 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010395 |
| 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.009129 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013563 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012356 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.009835 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.011882 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010578 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.017154 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023988 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.015709 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009667 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019207 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022708 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009131 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011383 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013782 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020808 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.010993 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020016 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014483 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.009848 |
| 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.009129 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013563 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012356 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.009835 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010583 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009016 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013986 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.009530 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013264 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011223 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010308 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | -0.009032 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017524 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.021794 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.037628 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.017251 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036641 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.031120 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018218 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011383 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.013782 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.020808 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.010993 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020016 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014483 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011272 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.012345 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015644 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012148 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013037 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011874 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010395 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.011882 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011295 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014556 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013630 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.011244 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.009131 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.009848 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012614 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015582 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025113 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.012622 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.024748 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.019314 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.008976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1836 %
Double Excitation Contribution : 4.8164 %
||T1||/||T2|| : 4.4455
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 | | -0.543608 |
| 2 3 | 2 1 | 97 | | 0.360485 |
| 3 2 | 1 1 | 65 | | 0.543608 |
| 3 2 | 2 1 | 66 | | -0.360485 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011000 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011000 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.011000 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.011000 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.010602 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009021 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014030 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.009559 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013316 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015032 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.020176 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036853 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.016746 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036453 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.031150 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018166 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011281 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014531 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013643 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.011236 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015032 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018296 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030793 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.014084 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029156 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024201 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013964 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011285 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010375 |
| 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | -0.009101 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015632 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009181 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.013344 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023809 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.011908 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024261 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.019126 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012344 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010144 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.010620 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017226 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.024100 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.015778 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009718 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.019300 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022814 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011324 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.015032 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.018296 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.030793 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.014084 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.029156 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.024201 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.013964 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012323 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015619 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012138 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013024 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015632 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012344 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010144 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010126 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011171 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011469 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | -0.009510 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.011929 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010620 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.017226 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.024100 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.015778 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009718 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019300 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022814 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.009089 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011062 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013344 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020439 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.010716 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019870 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014500 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.009784 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011171 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011469 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.009510 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.010602 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009021 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014030 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.009559 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013316 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011285 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010375 |
| 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.009101 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.015032 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020176 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036853 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.016746 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.036453 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.031150 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018166 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011062 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.013344 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020439 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.010716 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019870 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014500 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011324 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.012323 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015619 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012138 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013024 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011171 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010126 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.011929 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011281 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.014531 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013643 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.011236 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009089 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.009784 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009181 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.013344 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023809 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.011908 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024261 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.019126 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.195124
Printed all double excitations greater than 0.008779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1455 %
Double Excitation Contribution : 4.8545 %
||T1||/||T2|| : 4.4271
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 | | 0.406102 |
| 2 3 | 2 1 | 97 | | 0.520751 |
| 3 2 | 1 1 | 65 | | 0.406172 |
| 3 2 | 2 1 | 66 | | 0.520843 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010503 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010482 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010480 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010501 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010733 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.010142 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013052 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.013866 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.028080 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.011235 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.027083 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024959 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.013315 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.010401 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.011049 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011176 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.010546 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022736 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.020980 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019762 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.009865 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.010147 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.022202 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.011084 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.014169 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.021795 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.035591 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017155 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.035255 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.029632 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017702 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010966 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014160 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013051 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | -0.010917 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.009958 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.010521 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.011914 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018449 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.010114 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009217 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.014325 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016683 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011174 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.010544 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022732 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.020977 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019758 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.009864 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.011510 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.010194 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.016725 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023085 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.015649 |
| 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.008925 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.018767 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.022198 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.011082 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017699 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010964 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014158 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013049 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | -0.010915 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.011916 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018452 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.010116 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009219 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.014328 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016686 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013425 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.009320 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012829 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011228 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.018826 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.028923 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.014353 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027988 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.022740 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013636 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.010982 |
| 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009857 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010731 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.010140 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013050 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.013863 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.028075 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.011233 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.027078 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024954 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.013312 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011226 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.018822 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.028918 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.014350 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027983 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.022736 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.011512 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.010196 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.016728 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.023089 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.015652 |
| 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.008926 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.018771 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.008892 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012203 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.012741 |
| 2 1 3 1 | 22 42 1 3 | 117 154 | 57811 | 0.009037 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.010399 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.011048 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.010145 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013423 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.009319 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012826 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013633 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.010980 |
| 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009855 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014166 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.021791 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035584 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.017152 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.035249 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.029627 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.009956 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.010519 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.008891 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012201 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.012739 |
| 3 2 2 2 | 4 1 1 1 | 68 225 | 66708 | 0.009036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.008813
*******************************************************************************
--------------------------
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 0.2869396304 7.8080245288
2 0.2906130664 7.9079838066
3 0.3637705573 9.8987004002
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.072467957036338
@@ 4 2 -107.068794521056972
@@ 4 3 -106.995637030123760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4322 %
Double Excitation Contribution (+/-): 0.3762 % / 1.1916 %
||T1||/||T2|| : 7.9237
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 | | 0.540293 |
| 2 3 | 2 1 | 97 | | -0.371228 |
| 2 3 | 3 1 | 98 | | 0.201646 |
| 3 2 | 1 1 | 65 | | 0.540292 |
| 3 2 | 2 1 | 66 | | -0.371227 |
| 3 2 | 3 1 | 67 | | 0.201646 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005402 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005457 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005457 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005402 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005278 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005204 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006983 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006628 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007382 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009919 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018209 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008278 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018119 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015511 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009047 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005628 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007260 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006799 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | 0.005629 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005911 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008061 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010849 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014746 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.006666 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011558 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014319 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009803 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011978 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005510 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.006885 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005582 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005138 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006729 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008105 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006689 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012129 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006000 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012474 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009912 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006357 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005266 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.005317 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007343 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.008621 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010093 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012026 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.006692 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007893 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007899 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009625 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009437 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011381 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005649 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005911 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008061 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014746 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.006666 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014319 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011978 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.006886 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.005303 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.006430 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006640 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008120 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005387 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006306 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005519 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006753 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006729 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008105 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.006357 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005266 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005165 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006014 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006379 |
| 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.005456 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.005054 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.005984 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.005317 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007343 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008621 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010093 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012026 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006692 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007893 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007899 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009625 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009437 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011381 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005501 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006053 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009767 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005099 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007797 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010002 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005895 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007419 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006014 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006379 |
| 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.005456 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.005278 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005204 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006983 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006628 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005582 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005138 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007382 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009919 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018209 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.008278 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018119 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015511 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009047 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005501 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009767 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.005099 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010002 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007419 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005649 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.005303 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.006430 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006640 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008120 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005387 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006306 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005519 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006753 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005165 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.005054 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.005984 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005628 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007260 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006799 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005629 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006689 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012129 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.006000 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012474 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009912 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010849 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006053 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011558 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007797 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009803 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.005895 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.005510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.005008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3637 %
Double Excitation Contribution (+/-): 0.3873 % / 1.2491 %
||T1||/||T2|| : 7.7532
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 | | -0.551799 |
| 2 3 | 2 1 | 97 | | 0.366505 |
| 3 2 | 1 1 | 65 | | 0.551799 |
| 3 2 | 2 1 | 66 | | -0.366500 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005542 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005542 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005542 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005542 |
| 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005398 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005316 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007128 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006758 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008837 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010999 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019082 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.008741 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018655 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015885 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009287 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005767 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007437 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006960 |
| 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | 0.005758 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006143 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008358 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011411 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015176 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.006855 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012095 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014619 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010147 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012193 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005722 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007012 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005666 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005226 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006601 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007958 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006266 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007721 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012598 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.006281 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012508 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009822 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006339 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005233 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005414 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007475 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008772 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010278 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012249 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.006796 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008021 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008037 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009801 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009598 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011584 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005749 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.006143 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008358 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015176 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.006855 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014619 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.012193 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007012 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.005221 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006324 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006517 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007974 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.005292 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.006196 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005415 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006635 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006601 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007958 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.006339 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005233 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006653 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006235 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.005149 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006093 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.005414 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007475 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008772 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010279 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012249 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006796 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008021 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008037 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009802 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009598 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011584 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005636 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006232 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009784 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.005176 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008032 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009895 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005903 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007249 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006652 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006234 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005398 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.005316 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007128 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.006758 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005666 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005226 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008837 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010999 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019082 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.008741 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018655 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015885 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009287 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005636 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009784 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.005176 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009895 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007250 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005749 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.005220 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.006324 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006517 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007973 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005292 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006196 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005415 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006635 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.005149 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.006093 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005767 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007437 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006960 |
| 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005757 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006266 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.007721 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012598 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.006281 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012508 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009822 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011411 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006231 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012095 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008032 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.010147 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.005903 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.005722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.005117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3391 %
Double Excitation Contribution (+/-): 0.4298 % / 1.2311 %
||T1||/||T2|| : 7.6947
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 | | 0.425152 |
| 2 3 | 2 1 | 97 | | 0.517283 |
| 3 2 | 1 1 | 65 | | 0.425836 |
| 3 2 | 2 1 | 66 | | 0.518239 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 3 | 153 64 | (-) 12501 | 0.005194 |
| 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005229 |
| 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005219 |
| 3 1 1 2 | 2 45 3 1 | 64 169 | (-) 32992 | 0.005184 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005621 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.005311 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005827 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.008612 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014827 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.006441 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014328 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013043 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.007032 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005473 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005784 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011128 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007186 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010903 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012044 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005894 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.009595 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011157 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008711 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010311 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.005238 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009153 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.011078 |
| 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | -0.005530 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008363 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009093 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017540 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.007826 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017358 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.014758 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008727 |
| 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005432 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007020 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006483 |
| 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | 0.005439 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.005161 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.005467 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.006227 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008246 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009626 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.005303 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006166 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007486 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007210 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008721 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007175 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.012025 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011140 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010294 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.005229 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.005751 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.006972 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008357 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009576 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011509 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.006566 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007805 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007630 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009350 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009135 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.011057 |
| 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | -0.005519 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008710 |
| 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005422 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007007 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006471 |
| 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | 0.005429 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.005475 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.006237 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008259 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009641 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.005311 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006176 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007498 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007221 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008735 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.006685 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.006390 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007279 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007209 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011446 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014218 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.006310 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011025 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013727 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009272 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.011346 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005307 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006703 |
| 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005431 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005612 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005302 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005817 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.008599 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014803 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.006432 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.014305 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013022 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.007021 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011109 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007266 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007195 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014192 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.006299 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013700 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.011325 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.005761 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.006985 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.008373 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009594 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.011531 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.006578 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007820 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007645 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009367 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006029 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006289 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005465 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005774 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.006672 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.006377 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006690 |
| 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005421 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008352 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009074 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017509 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.007811 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017325 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.014731 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010888 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011422 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.005884 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006018 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.009580 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011003 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006278 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008696 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009254 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.005155
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 : -107.3594075874691782
Iter. 1: Coupled cluster CC3 energy : -107.3713483299109015
Iter. 2: Coupled cluster CC3 energy : -107.3706278596558548
Iter. 3: Coupled cluster CC3 energy : -107.3707541114072512
Iter. 4: Coupled cluster CC3 energy : -107.3708583132575853
Iter. 5: Coupled cluster CC3 energy : -107.3708733559256672
Iter. 6: Coupled cluster CC3 energy : -107.3708616443594224
Iter. 7: Coupled cluster CC3 energy : -107.3708622452946031
Iter. 8: Coupled cluster CC3 energy : -107.3708635432441127
Iter. 9: Coupled cluster CC3 energy : -107.3708631786175118
Iter. 10: Coupled cluster CC3 energy : -107.3708632985070324
Iter. 11: Coupled cluster CC3 energy : -107.3708633378045221
Iter. 12: Coupled cluster CC3 energy : -107.3708632956125371
Iter. 13: Coupled cluster CC3 energy : -107.3708632944441774
CC3 energy converged to within 0.10D-07 is -107.370863294444
Final 2-norm of the CC vector function: 2.44052676D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9861008374
Total RSTAR energy: -107.3594075875
Total CC3 energy: -107.3708632944
+--------------------------------------------+
! 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= 0.304474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421840929 6.5901644027
2 0.2870096088 7.8099287366
3 0.2977920001 8.1033325302
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.128679201496240
@@ 1 2 -107.083853685659861
@@ 1 3 -107.073071294313621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1360 %
Double Excitation Contribution : 9.8640 %
||T1||/||T2|| : 3.0229
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 | | 0.809700 |
| 1 1 | 2 4 | 170 | | -0.427347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.066914 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083831 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.066123 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083831 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.066123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.189880
Printed all double excitations greater than 0.062814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0398 %
Double Excitation Contribution : 8.9602 %
||T1||/||T2|| : 3.1876
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 | | -0.528856 |
| 2 2 | 2 1 | 226 | | 0.356471 |
| 3 3 | 1 1 | 256 | | 0.528856 |
| 3 3 | 2 1 | 257 | | -0.356471 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.066769 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.066769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9069
Printed all single excitations greater than 0.190830
Printed all double excitations greater than 0.059867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3912 %
Double Excitation Contribution : 10.6088 %
||T1||/||T2|| : 2.9028
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 | | 0.563993 |
| 2 2 | 2 1 | 226 | | -0.325698 |
| 3 3 | 1 1 | 256 | | 0.563993 |
| 3 3 | 2 1 | 257 | | -0.325698 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.069181 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.069181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.189094
Printed all double excitations greater than 0.065142
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= 0.297792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242211 6.590899
2 0.287023 7.810290
3 0.297828 8.104301
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.073035717385153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1696 %
Double Excitation Contribution : 9.8304 %
||T1||/||T2|| : 3.0286
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 | | 0.809858 |
| 1 1 | 2 4 | 170 | | -0.427411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.066822 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083599 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.066031 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083599 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.066031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.189915
Printed all double excitations greater than 0.062707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0623 %
Double Excitation Contribution : 8.9377 %
||T1||/||T2|| : 3.1919
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 | | -0.528940 |
| 2 2 | 2 1 | 226 | | 0.356500 |
| 3 3 | 1 1 | 256 | | 0.528940 |
| 3 3 | 2 1 | 257 | | -0.356500 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.066650 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.066650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.190853
Printed all double excitations greater than 0.059792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4282 %
Double Excitation Contribution : 10.5718 %
||T1||/||T2|| : 2.9085
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 | | 0.564117 |
| 2 2 | 2 1 | 226 | | -0.325752 |
| 3 3 | 1 1 | 256 | | 0.564117 |
| 3 3 | 2 1 | 257 | | -0.325752 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.069036 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.069036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.189133
Printed all double excitations greater than 0.065029
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= 0.287023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242257 6.592144
2 0.287043 7.810827
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.083820671370802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2226 %
Double Excitation Contribution : 9.7774 %
||T1||/||T2|| : 3.0377
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 | | 0.810108 |
| 1 1 | 2 4 | 170 | | -0.427520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.066681 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083228 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065882 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083228 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.189971
Printed all double excitations greater than 0.062538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0980 %
Double Excitation Contribution : 8.9020 %
||T1||/||T2|| : 3.1990
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 | | -0.529068 |
| 2 2 | 2 1 | 226 | | 0.356552 |
| 3 3 | 1 1 | 256 | | 0.529068 |
| 3 3 | 2 1 | 257 | | -0.356552 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.066458 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.066458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9071
Printed all single excitations greater than 0.190891
Printed all double excitations greater than 0.059672
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242446 6.597298
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242446 6.597299
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 -107.128416992474996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4307 %
Double Excitation Contribution : 9.5693 %
||T1||/||T2|| : 3.0741
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 | | 0.810902 |
| 1 1 | 2 4 | 170 | | -0.428060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.066119 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.081740 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065264 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.081740 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.190190
Printed all double excitations greater than 0.061869
--------------------------
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= 0.286941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2399758741 6.5300757100
2 0.2810856754 7.6487303083
3 0.2851463877 7.7592279128
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.130887420391034
@@ 1 2 -107.089777619079626
@@ 1 3 -107.085716906708413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2380 %
Double Excitation Contribution (+/-): 1.3399 % / 2.4221 %
||T1||/||T2|| : 5.0578
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 | | 0.823270 |
| 1 1 | 2 4 | 170 | | -0.444933 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.039117 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042205 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.039117 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0407 %
Double Excitation Contribution (+/-): 1.2622 % / 1.6971 %
||T1||/||T2|| : 5.7264
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 | | 0.522220 |
| 2 2 | 2 1 | 226 | | -0.371861 |
| 2 2 | 3 1 | 227 | | 0.213040 |
| 3 3 | 1 1 | 256 | | 0.522220 |
| 3 3 | 2 1 | 257 | | -0.371861 |
| 3 3 | 3 1 | 258 | | 0.213040 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007740 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.009382 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.007610 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010305 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.010617 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007098 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007565 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008820 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009551 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012746 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013303 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009368 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009735 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015784 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017289 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010592 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011645 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009587 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010419 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007940 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008375 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010447 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012053 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007496 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008547 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011362 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013086 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008455 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009550 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007740 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009382 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.007610 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.010305 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010617 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007098 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007565 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008820 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.009551 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.012746 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.013303 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009368 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009735 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015784 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017289 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010592 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011645 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.009587 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010419 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007940 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008375 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010447 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012053 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007496 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008547 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011362 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013086 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008455 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009550 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007962 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023895 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010149 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022824 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017741 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010352 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007608 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013571 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015505 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011488 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007390 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.025485 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024026 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007290 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.027667 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.021372 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.013526 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008951 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018535 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019155 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012248 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014182 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007230 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008140 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024026 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007290 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021501 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020644 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012011 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011701 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013498 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012956 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007588 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008925 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.027667 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021372 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020644 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012011 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015173 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008120 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007425 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013526 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008951 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011701 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008120 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018535 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019155 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013498 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012956 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007425 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.012248 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014182 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007588 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008925 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007230 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008140 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007962 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023895 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010149 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022824 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017741 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010352 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007608 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013571 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015505 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.011488 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.006881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8853 %
Double Excitation Contribution (+/-): 0.8025 % / 2.3122 %
||T1||/||T2|| : 5.5773
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 | | 0.537213 |
| 2 2 | 2 1 | 226 | | -0.369693 |
| 3 3 | 1 1 | 256 | | -0.537213 |
| 3 3 | 2 1 | 257 | | 0.369693 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008125 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007221 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.007640 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010378 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011142 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007796 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009122 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009801 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007167 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012799 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013970 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008951 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.010046 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016046 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018013 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010287 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011831 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009653 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010876 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007655 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008559 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010642 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012510 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007316 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008633 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011537 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013580 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008217 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009648 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008125 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | 0.007221 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007640 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.010378 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.011142 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007796 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009122 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009801 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007167 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.012799 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.013970 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.008951 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010046 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016046 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018013 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.010287 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.011831 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.009653 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.010876 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.007655 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008559 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010642 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012510 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007316 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008633 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011537 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013580 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008217 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009648 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008531 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025230 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010681 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023799 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.018398 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010740 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007877 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.014072 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015770 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011566 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007458 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.027596 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007388 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025960 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.021004 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.030439 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008717 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014939 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017864 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021480 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012591 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014787 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007171 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008806 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007388 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025960 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.022864 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011524 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.022116 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.012492 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011875 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015112 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007489 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009010 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021004 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.030439 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011524 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.022116 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.015546 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008564 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007774 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.008717 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.014939 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.012492 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008564 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017864 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021480 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011875 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015112 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007774 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.012591 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.014787 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007489 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009010 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007171 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008806 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.008531 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.025230 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010681 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023799 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.018398 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010740 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007877 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014072 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015770 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011566 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.007059
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= 0.285146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239985 6.530315
2 0.281067 7.648220
3 0.285153 7.759416
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.085710007993569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2419 %
Double Excitation Contribution (+/-): 1.3383 % / 2.4198 %
||T1||/||T2|| : 5.0605
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 | | 0.823296 |
| 1 1 | 2 4 | 170 | | -0.444912 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.039089 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042174 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.039089 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0407 %
Double Excitation Contribution (+/-): 1.2622 % / 1.6971 %
||T1||/||T2|| : 5.7264
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 | | 0.522219 |
| 2 2 | 2 1 | 226 | | -0.371860 |
| 2 2 | 3 1 | 227 | | 0.213040 |
| 3 3 | 1 1 | 256 | | 0.522219 |
| 3 3 | 2 1 | 257 | | -0.371860 |
| 3 3 | 3 1 | 258 | | 0.213040 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007740 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.009381 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.007609 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010305 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.010617 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007098 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007565 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008820 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009551 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012746 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013303 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009368 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009735 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015784 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017289 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010592 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011645 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009587 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010419 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007940 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008375 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010447 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012053 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007496 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008547 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011362 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013086 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008455 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009550 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007740 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009381 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.007609 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.010305 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010617 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007098 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007565 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008820 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.009551 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.012746 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.013303 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009368 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009735 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015784 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017289 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010592 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011645 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.009587 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010419 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007940 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008375 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010447 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012053 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007496 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008547 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011362 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013086 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008455 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009550 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007962 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023895 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010149 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022824 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017741 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010352 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007608 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013572 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015505 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011488 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007390 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.025485 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.024026 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007290 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.027667 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.021372 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.013526 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008951 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018535 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019155 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012248 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014182 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007230 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008140 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.024026 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007290 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021501 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020644 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012011 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011701 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013498 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012956 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007588 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008925 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.027667 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021372 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020644 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012011 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015173 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008120 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007425 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013526 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008951 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011701 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008120 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018535 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019155 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013498 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012956 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007425 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.012248 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014182 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007588 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008925 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007230 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008140 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007962 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023895 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010149 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022824 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017741 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010352 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007608 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013572 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015505 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.011488 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.006881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8878 %
Double Excitation Contribution (+/-): 0.8017 % / 2.3104 %
||T1||/||T2|| : 5.5796
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 | | 0.537241 |
| 2 2 | 2 1 | 226 | | -0.369676 |
| 3 3 | 1 1 | 256 | | -0.537241 |
| 3 3 | 2 1 | 257 | | 0.369676 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008123 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007213 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.007633 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010371 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.011135 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007790 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.009115 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009795 |
| 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007164 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012793 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013963 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.008946 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.010040 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016040 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.018007 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010282 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011825 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009651 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010873 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007652 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008555 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010640 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012507 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007313 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008629 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011535 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013579 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008214 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009646 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008123 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | 0.007213 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007633 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.010371 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.011135 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007790 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009115 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.009795 |
| 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007164 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.012793 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.013963 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.008946 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.010040 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016040 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018007 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.010282 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.011825 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.009651 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.010873 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.007652 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.008555 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010640 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012507 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007313 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008629 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011535 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013579 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008214 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009646 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008529 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025217 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010675 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023792 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.018396 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010739 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007877 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.014063 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015764 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011563 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007456 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.027573 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007383 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025939 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.020989 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.030423 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008710 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014930 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017857 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021474 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012588 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014786 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007168 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008804 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007383 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025939 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.022846 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011514 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.022104 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.012484 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011868 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015107 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007485 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009008 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020989 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.030423 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011514 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.022104 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.015542 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008561 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007773 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.008710 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.014930 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.012484 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008561 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017857 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021474 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011868 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015107 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007773 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.012588 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.014786 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007485 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009008 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007168 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008804 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.008529 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.025217 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010675 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023792 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.018396 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010739 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007877 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014063 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015764 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011563 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.007057
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= 0.281067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240006 6.530888
2 0.281098 7.649054
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.089765716638581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2509 %
Double Excitation Contribution (+/-): 1.3344 % / 2.4147 %
||T1||/||T2|| : 5.0669
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 | | 0.823341 |
| 1 1 | 2 4 | 170 | | -0.444917 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.039016 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042103 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.039016 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0480 %
Double Excitation Contribution (+/-): 1.2584 % / 1.6936 %
||T1||/||T2|| : 5.7337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 225 | | 0.522260 |
| 2 2 | 2 1 | 226 | | -0.371862 |
| 2 2 | 3 1 | 227 | | 0.213024 |
| 3 3 | 1 1 | 256 | | 0.522260 |
| 3 3 | 2 1 | 257 | | -0.371862 |
| 3 3 | 3 1 | 258 | | 0.213024 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007736 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.009357 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.007594 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.010280 |
| 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.010593 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.007084 |
| 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.007551 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.008800 |
| 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.009531 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.012724 |
| 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.013282 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009354 |
| 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.009722 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015761 |
| 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017266 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.010579 |
| 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011633 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.009576 |
| 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.010409 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007932 |
| 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008368 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010438 |
| 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012044 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007490 |
| 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008541 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011355 |
| 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013080 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.008450 |
| 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009547 |
| 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007736 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.009357 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.007594 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.010280 |
| 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.010593 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.007084 |
| 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | 0.007551 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008800 |
| 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.009531 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.012724 |
| 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.013282 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009354 |
| 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.009722 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.015761 |
| 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017266 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010579 |
| 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.011633 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.009576 |
| 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.010409 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007932 |
| 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008368 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010438 |
| 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012044 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007490 |
| 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008541 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011355 |
| 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013080 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008450 |
| 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009547 |
| 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007944 |
| 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023849 |
| 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010131 |
| 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022803 |
| 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017732 |
| 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010347 |
| 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007607 |
| 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013549 |
| 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015491 |
| 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011483 |
| 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007386 |
| 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.025412 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023967 |
| 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007272 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.027610 |
| 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.021326 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.013502 |
| 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008934 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018514 |
| 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019134 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012238 |
| 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014173 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007227 |
| 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008136 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023967 |
| 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007272 |
| 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021455 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.020610 |
| 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011988 |
| 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011681 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013484 |
| 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012943 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.007583 |
| 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008921 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.027610 |
| 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021326 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.020610 |
| 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011988 |
| 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.015157 |
| 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008111 |
| 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007421 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013502 |
| 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008934 |
| 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011681 |
| 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008111 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018514 |
| 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019134 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013484 |
| 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012943 |
| 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007421 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.012238 |
| 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014173 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.007583 |
| 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.008921 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007227 |
| 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008136 |
| 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.007944 |
| 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023849 |
| 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010131 |
| 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022803 |
| 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017732 |
| 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010347 |
| 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007607 |
| 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.013549 |
| 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015491 |
| 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.011483 |
| 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.006873
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240126 6.534163
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240128 6.534203
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.130735744925886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3377 %
Double Excitation Contribution (+/-): 1.2949 % / 2.3674 %
||T1||/||T2|| : 5.1289
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 | | 0.823533 |
| 1 1 | 2 4 | 170 | | -0.445116 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.041405 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.041405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038274
*******************************************************************************
--------------------------
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= 0.311091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2260447699 6.1509910817
2 0.3039376275 8.2705635583
3 0.3083255074 8.3899638435
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.144818524571505
@@ 2 2 -107.066925666925371
@@ 2 3 -107.062537787047660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0886 %
Double Excitation Contribution : 9.9114 %
||T1||/||T2|| : 3.0149
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 | | 0.808578 |
| 1 2 | 2 1 | 126 | | -0.424400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.092982 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.076739 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083650 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.189830
Printed all double excitations greater than 0.062965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8311 %
Double Excitation Contribution : 9.1689 %
||T1||/||T2|| : 3.1474
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 | | 0.738810 |
| 2 1 | 2 4 | 95 | | -0.513338 |
| 2 1 | 3 4 | 96 | | 0.241202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.074143 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.075214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190611
Printed all double excitations greater than 0.060561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8009 %
Double Excitation Contribution : 9.1991 %
||T1||/||T2|| : 3.1417
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 | | -0.219104 |
| 1 2 | 2 1 | 126 | | -0.239396 |
| 1 2 | 3 1 | 127 | | -0.769785 |
| 1 2 | 4 1 | 128 | | -0.322380 |
| 1 2 | 7 1 | 131 | | -0.291469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.086742 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.070092 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.076795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190579
Printed all double excitations greater than 0.060660
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= 0.308326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226058 6.151347
2 0.303947 8.270810
3 0.308334 8.390188
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.062529562908082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1012 %
Double Excitation Contribution : 9.8988 %
||T1||/||T2|| : 3.0170
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 | | 0.808634 |
| 1 2 | 2 1 | 126 | | -0.424437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.092903 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.076703 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083569 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.189843
Printed all double excitations greater than 0.062925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8417 %
Double Excitation Contribution : 9.1583 %
||T1||/||T2|| : 3.1495
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 | | 0.738871 |
| 2 1 | 2 4 | 95 | | -0.513352 |
| 2 1 | 3 4 | 96 | | 0.241201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.074076 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.075146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190622
Printed all double excitations greater than 0.060525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8114 %
Double Excitation Contribution : 9.1886 %
||T1||/||T2|| : 3.1437
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 | | -0.219148 |
| 1 2 | 2 1 | 126 | | -0.239401 |
| 1 2 | 3 1 | 127 | | -0.769827 |
| 1 2 | 4 1 | 128 | | -0.322384 |
| 1 2 | 7 1 | 131 | | -0.291482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.086671 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.070061 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.076725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190590
Printed all double excitations greater than 0.060625
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= 0.303947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226068 6.151629
2 0.303954 8.271000
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.066909646226009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1216 %
Double Excitation Contribution : 9.8784 %
||T1||/||T2|| : 3.0205
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 | | 0.808726 |
| 1 2 | 2 1 | 126 | | -0.424488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.092770 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.076649 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083409 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.189865
Printed all double excitations greater than 0.062860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8588 %
Double Excitation Contribution : 9.1412 %
||T1||/||T2|| : 3.1527
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 | | 0.738947 |
| 2 1 | 2 4 | 95 | | -0.513382 |
| 2 1 | 3 4 | 96 | | 0.241243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.073946 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.075021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060469
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226315 6.158345
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226315 6.158343
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.144548353928769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4535 %
Double Excitation Contribution : 9.5465 %
||T1||/||T2|| : 3.0781
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 | | 0.810154 |
| 1 2 | 2 1 | 126 | | -0.425253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.090627 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.075741 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.080944 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.064154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061795
*******************************************************************************
--------------------------
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= 0.307287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246833283 6.1139443724
2 0.3023388889 8.2270596687
3 0.3052105807 8.3052023752
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.146179966128543
@@ 2 2 -107.068524405500298
@@ 2 3 -107.065652713788410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3716 %
Double Excitation Contribution (+/-): 1.0778 % / 2.5505 %
||T1||/||T2|| : 5.1537
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 | | 0.826330 |
| 1 2 | 2 1 | 126 | | -0.442845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046683 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038823 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039202 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6501 %
Double Excitation Contribution (+/-): 1.0295 % / 2.3205 %
||T1||/||T2|| : 5.3713
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 | | 0.742543 |
| 2 1 | 2 4 | 95 | | -0.528942 |
| 2 1 | 3 4 | 96 | | 0.256104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037139 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.036905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6717 %
Double Excitation Contribution (+/-): 0.9887 % / 2.3396 %
||T1||/||T2|| : 5.3894
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 | | -0.250027 |
| 1 2 | 2 1 | 126 | | -0.235757 |
| 1 2 | 3 1 | 127 | | -0.759922 |
| 1 2 | 4 1 | 128 | | -0.340837 |
| 1 2 | 7 1 | 131 | | -0.322498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.041443 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.037927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036487
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= 0.305211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224695 6.114268
2 0.302348 8.227297
3 0.305218 8.305410
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.065645088680057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3757 %
Double Excitation Contribution (+/-): 1.0765 % / 2.5478 %
||T1||/||T2|| : 5.1567
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 | | 0.826344 |
| 1 2 | 2 1 | 126 | | -0.442863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046651 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038807 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039167 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6534 %
Double Excitation Contribution (+/-): 1.0282 % / 2.3183 %
||T1||/||T2|| : 5.3741
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 | | 0.742572 |
| 2 1 | 2 4 | 95 | | -0.528951 |
| 2 1 | 3 4 | 96 | | 0.256099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037110 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.036876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6751 %
Double Excitation Contribution (+/-): 0.9876 % / 2.3374 %
||T1||/||T2|| : 5.3922
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 | | -0.250060 |
| 1 2 | 2 1 | 126 | | -0.235755 |
| 1 2 | 3 1 | 127 | | -0.759948 |
| 1 2 | 4 1 | 128 | | -0.340834 |
| 1 2 | 7 1 | 131 | | -0.322494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.041414 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.037898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036469
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= 0.302348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224705 6.114525
2 0.302355 8.227492
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.068508514153379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3814 %
Double Excitation Contribution (+/-): 1.0745 % / 2.5441 %
||T1||/||T2|| : 5.1609
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 | | 0.826375 |
| 1 2 | 2 1 | 126 | | -0.442878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.046603 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038788 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039114 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6583 %
Double Excitation Contribution (+/-): 1.0265 % / 2.3152 %
||T1||/||T2|| : 5.3782
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 | | 0.742599 |
| 2 1 | 2 4 | 95 | | -0.528964 |
| 2 1 | 3 4 | 96 | | 0.256099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.037068 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.036835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036561
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224898 6.119785
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224900 6.119846
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.145963081957689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5241 %
Double Excitation Contribution (+/-): 1.0241 % / 2.4517 %
||T1||/||T2|| : 5.2697
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 | | 0.826772 |
| 1 2 | 2 1 | 126 | | -0.443238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.045456 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038280 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.037738 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.041291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037287
*******************************************************************************
--------------------------
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= 0.311091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2260447699 6.1509910817
2 0.3039376275 8.2705635583
3 0.3083255074 8.3899638435
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.144818524571491
@@ 3 2 -107.066925666925371
@@ 3 3 -107.062537787047631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0886 %
Double Excitation Contribution : 9.9114 %
||T1||/||T2|| : 3.0149
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 | | 0.808578 |
| 1 3 | 2 1 | 142 | | -0.424400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083650 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065275 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.092982 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.076739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.189830
Printed all double excitations greater than 0.062965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8311 %
Double Excitation Contribution : 9.1689 %
||T1||/||T2|| : 3.1474
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 | | 0.738810 |
| 3 1 | 2 4 | 95 | | -0.513338 |
| 3 1 | 3 4 | 96 | | 0.241202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075214 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.074143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190611
Printed all double excitations greater than 0.060561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8009 %
Double Excitation Contribution : 9.1991 %
||T1||/||T2|| : 3.1417
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 | | -0.219104 |
| 1 3 | 2 1 | 142 | | -0.239396 |
| 1 3 | 3 1 | 143 | | -0.769785 |
| 1 3 | 4 1 | 144 | | -0.322380 |
| 1 3 | 7 1 | 147 | | -0.291469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.076795 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.086742 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.070092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190579
Printed all double excitations greater than 0.060660
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= 0.308326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226058 6.151347
2 0.303947 8.270810
3 0.308334 8.390188
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.062529562908068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1012 %
Double Excitation Contribution : 9.8988 %
||T1||/||T2|| : 3.0170
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 | | 0.808634 |
| 1 3 | 2 1 | 142 | | -0.424437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083569 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065240 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.092903 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.076703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.189843
Printed all double excitations greater than 0.062925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8417 %
Double Excitation Contribution : 9.1583 %
||T1||/||T2|| : 3.1495
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 | | 0.738871 |
| 3 1 | 2 4 | 95 | | -0.513352 |
| 3 1 | 3 4 | 96 | | 0.241201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075146 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.074076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190622
Printed all double excitations greater than 0.060525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8114 %
Double Excitation Contribution : 9.1886 %
||T1||/||T2|| : 3.1437
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 | | -0.219148 |
| 1 3 | 2 1 | 142 | | -0.239401 |
| 1 3 | 3 1 | 143 | | -0.769827 |
| 1 3 | 4 1 | 144 | | -0.322384 |
| 1 3 | 7 1 | 147 | | -0.291482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.076725 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.086671 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.070061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190590
Printed all double excitations greater than 0.060625
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= 0.303947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226068 6.151629
2 0.303954 8.271000
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.066909646226009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1216 %
Double Excitation Contribution : 9.8784 %
||T1||/||T2|| : 3.0205
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 | | 0.808726 |
| 1 3 | 2 1 | 142 | | -0.424488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083409 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065178 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.092770 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.076649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.189865
Printed all double excitations greater than 0.062860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8588 %
Double Excitation Contribution : 9.1412 %
||T1||/||T2|| : 3.1527
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 | | 0.738947 |
| 3 1 | 2 4 | 95 | | -0.513382 |
| 3 1 | 3 4 | 96 | | 0.241243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.075021 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.073946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060469
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226315 6.158345
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226315 6.158343
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.144548353928755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4535 %
Double Excitation Contribution : 9.5465 %
||T1||/||T2|| : 3.0781
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 | | 0.810154 |
| 1 3 | 2 1 | 142 | | -0.425253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.080944 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.064154 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.090627 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.075741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061795
*******************************************************************************
--------------------------
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= 0.307287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246833283 6.1139443724
2 0.3023388889 8.2270596687
3 0.3052105807 8.3052023752
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.146179966128528
@@ 3 2 -107.068524405500298
@@ 3 3 -107.065652713788396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3716 %
Double Excitation Contribution (+/-): 1.0778 % / 2.5505 %
||T1||/||T2|| : 5.1537
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 | | 0.826330 |
| 1 3 | 2 1 | 142 | | -0.442845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042662 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046683 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038823 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6501 %
Double Excitation Contribution (+/-): 1.0295 % / 2.3205 %
||T1||/||T2|| : 5.3713
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 | | 0.742543 |
| 3 1 | 2 4 | 95 | | -0.528942 |
| 3 1 | 3 4 | 96 | | 0.256104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036905 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6717 %
Double Excitation Contribution (+/-): 0.9887 % / 2.3396 %
||T1||/||T2|| : 5.3894
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 | | -0.250027 |
| 1 3 | 2 1 | 142 | | -0.235757 |
| 1 3 | 3 1 | 143 | | -0.759922 |
| 1 3 | 4 1 | 144 | | -0.340837 |
| 1 3 | 7 1 | 147 | | -0.322498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.037927 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.041443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036487
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= 0.305211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224695 6.114268
2 0.302348 8.227297
3 0.305218 8.305410
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.065645088680043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3757 %
Double Excitation Contribution (+/-): 1.0765 % / 2.5478 %
||T1||/||T2|| : 5.1567
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 | | 0.826344 |
| 1 3 | 2 1 | 142 | | -0.442863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042627 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046651 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038807 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6534 %
Double Excitation Contribution (+/-): 1.0282 % / 2.3183 %
||T1||/||T2|| : 5.3741
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 | | 0.742572 |
| 3 1 | 2 4 | 95 | | -0.528951 |
| 3 1 | 3 4 | 96 | | 0.256099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036876 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6751 %
Double Excitation Contribution (+/-): 0.9876 % / 2.3374 %
||T1||/||T2|| : 5.3922
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 | | -0.250060 |
| 1 3 | 2 1 | 142 | | -0.235755 |
| 1 3 | 3 1 | 143 | | -0.759948 |
| 1 3 | 4 1 | 144 | | -0.340834 |
| 1 3 | 7 1 | 147 | | -0.322494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.037898 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.041414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036469
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= 0.302348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224705 6.114525
2 0.302355 8.227492
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.068508514153379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3814 %
Double Excitation Contribution (+/-): 1.0745 % / 2.5441 %
||T1||/||T2|| : 5.1609
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 | | 0.826375 |
| 1 3 | 2 1 | 142 | | -0.442878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042576 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.046603 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038788 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6583 %
Double Excitation Contribution (+/-): 1.0265 % / 2.3152 %
||T1||/||T2|| : 5.3782
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 | | 0.742599 |
| 3 1 | 2 4 | 95 | | -0.528964 |
| 3 1 | 3 4 | 96 | | 0.256099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.036835 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.037068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036561
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224898 6.119785
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224900 6.119846
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.145963081957674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5241 %
Double Excitation Contribution (+/-): 1.0241 % / 2.4517 %
||T1||/||T2|| : 5.2697
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 | | 0.826772 |
| 1 3 | 2 1 | 142 | | -0.443238 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.041291 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.045456 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038280 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.037738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037287
*******************************************************************************
--------------------------
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= 0.364361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2868854858 7.8065511787
2 0.2881978775 7.8422631733
3 0.3610437294 9.8244996374
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.083977808632667
@@ 4 2 -107.082665416940088
@@ 4 3 -107.009819565040715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4865 %
Double Excitation Contribution : 9.5135 %
||T1||/||T2|| : 3.0841
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 | | 0.527281 |
| 2 3 | 2 1 | 97 | | -0.355402 |
| 3 2 | 1 1 | 65 | | 0.527281 |
| 3 2 | 2 1 | 66 | | -0.355402 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013414 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016055 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013472 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030303 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037326 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059734 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027612 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048927 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036354 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021571 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012378 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015337 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012961 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029469 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035449 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054558 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025172 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042074 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029384 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017304 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018616 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020155 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025041 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038805 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.019218 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032773 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022428 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014896 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.019894 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014552 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.028066 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013063 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.036062 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.021606 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024809 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026788 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.029469 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035449 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.054558 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025172 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042074 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029384 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017304 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.015259 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012886 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.019631 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023110 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016614 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016730 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018616 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014896 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012733 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017492 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014548 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.015649 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.022588 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019894 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014552 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.028066 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013063 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036062 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021606 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024809 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026788 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019948 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024140 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035294 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018028 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028458 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017471 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017492 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014548 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013414 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016055 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013472 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030303 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037326 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.059734 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027612 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048927 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.036354 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021571 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019948 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024140 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.035294 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018028 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028458 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.017471 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.015259 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012886 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019631 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023110 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016614 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016730 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016086 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012733 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.015649 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.022588 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012378 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015337 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012961 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020155 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025041 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038805 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019218 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032773 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.022428 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190249
Printed all double excitations greater than 0.012338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6583 %
Double Excitation Contribution : 9.3417 %
||T1||/||T2|| : 3.1152
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 | | -0.529833 |
| 2 3 | 2 1 | 97 | | 0.354221 |
| 3 2 | 1 1 | 65 | | 0.529832 |
| 3 2 | 2 1 | 66 | | -0.354221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013458 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016115 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013525 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029569 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036812 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059504 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027450 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048923 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036444 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021585 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012392 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015348 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012991 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029569 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035565 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054796 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025264 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042286 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029583 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017392 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018540 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018509 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023875 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037855 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018792 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032335 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022215 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014733 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.019972 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014629 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.028176 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.013108 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.036220 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.021687 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024919 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026898 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.029569 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035566 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.054796 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025264 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042286 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.029583 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017392 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.015170 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012808 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019534 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.023001 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016546 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016662 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018540 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014733 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012481 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.015504 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013633 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.015698 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.022675 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019972 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014629 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.028176 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013108 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036220 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021687 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024919 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026898 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019756 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023875 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035065 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017838 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028337 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017495 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015504 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013633 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013458 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016115 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013525 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.029569 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036812 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.059504 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.027450 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048923 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.036444 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021585 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019756 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023875 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035065 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017838 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028338 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017495 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.015170 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012808 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019534 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023001 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016546 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016662 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015504 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012481 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.015698 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.022675 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012392 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015348 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012991 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018509 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023875 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037856 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018792 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032335 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022215 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.015504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.190429
Printed all double excitations greater than 0.012226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4594 %
Double Excitation Contribution : 9.5406 %
||T1||/||T2|| : 3.0792
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 | | 0.395984 |
| 2 3 | 2 1 | 97 | | 0.506875 |
| 3 2 | 1 1 | 65 | | 0.396051 |
| 3 2 | 2 1 | 66 | | 0.506963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012387 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023434 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027574 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.046318 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.019715 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036854 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.029592 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015846 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022894 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025092 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.042393 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.017079 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.031239 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024607 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012365 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.012789 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.026071 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.027438 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035781 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.056163 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026636 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046687 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.034433 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.020852 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014919 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012396 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.013352 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016797 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.014636 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015413 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.013498 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.020128 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028380 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014000 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.018730 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019634 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022890 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025088 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.042386 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.017076 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.031233 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024603 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012362 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.014594 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.021384 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.018658 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013297 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.026899 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.012683 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.034175 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.021313 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.023989 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.026067 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.020849 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014917 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012394 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.016680 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015415 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.013500 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020131 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028385 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014002 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.018733 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019637 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015353 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.013021 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.025243 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034361 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.050796 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024516 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040043 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.027572 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.016816 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012385 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023430 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027569 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046310 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.019712 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036848 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.029587 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015844 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.025239 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034355 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.050788 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024511 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040036 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.027568 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014596 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.021388 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.018661 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013299 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.026904 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.012685 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.034180 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.021317 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.023993 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013315 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018866 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.016708 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.016677 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.012787 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015351 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.013019 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.016813 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.027433 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035776 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.056153 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.026632 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046679 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.034427 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.013349 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016795 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.014634 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013313 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018863 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.016705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.190220
Printed all double excitations greater than 0.012355
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= 0.361044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286898 7.806881
2 0.288210 7.842583
3 0.361051 9.824694
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.009812440252730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4994 %
Double Excitation Contribution : 9.5006 %
||T1||/||T2|| : 3.0864
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 | | 0.527320 |
| 2 3 | 2 1 | 97 | | -0.355435 |
| 3 2 | 1 1 | 65 | | 0.527320 |
| 3 2 | 2 1 | 66 | | -0.355435 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013408 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016050 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013470 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030264 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037282 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059676 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027588 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048901 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036342 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021565 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012377 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015336 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012960 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029427 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035403 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054497 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025146 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042048 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029374 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017299 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018611 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.020136 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025019 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038774 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.019204 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032759 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022423 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014892 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.019870 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014533 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.028041 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.013052 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.036035 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.021594 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024798 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026779 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.029427 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035403 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.054497 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025146 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042048 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029374 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017299 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.015244 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012874 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.019617 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.023096 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016606 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016724 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018611 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014892 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012728 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017483 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014544 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.015624 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.022560 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019870 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014533 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.028041 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013052 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036035 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021594 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024798 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026779 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019926 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024115 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035264 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018012 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028444 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017468 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017483 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014544 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013408 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016050 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013470 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030264 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037282 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.059676 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027588 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048901 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.036342 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021565 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019926 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024115 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.035264 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018012 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028444 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.017468 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.015244 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012874 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019617 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.023096 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016606 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016724 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.016078 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012728 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.015624 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.022560 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012377 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015336 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012960 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.020136 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025019 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038774 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019204 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032759 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.022423 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.016078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190262
Printed all double excitations greater than 0.012329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6716 %
Double Excitation Contribution : 9.3284 %
||T1||/||T2|| : 3.1177
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 | | -0.529897 |
| 2 3 | 2 1 | 97 | | 0.354223 |
| 3 2 | 1 1 | 65 | | 0.529897 |
| 3 2 | 2 1 | 66 | | -0.354223 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013453 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016110 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013522 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029527 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036766 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.059446 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027424 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048900 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036435 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021579 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012389 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015345 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012990 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.029527 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035518 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.054736 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025237 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042260 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029574 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017386 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018534 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018484 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023847 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037822 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018776 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032319 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022208 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014729 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.019949 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014611 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.028151 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.013097 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.036195 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.021675 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024908 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026891 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.029527 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035518 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.054736 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025237 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042260 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.029574 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017386 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.015153 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012795 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019517 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022985 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016537 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016655 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018534 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014729 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012477 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.015497 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013630 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.015673 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.022647 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019949 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014611 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.028151 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.013097 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.036195 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021675 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024908 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026891 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019733 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023847 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.035030 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017821 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028321 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017489 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015497 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013630 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013453 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016110 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013522 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.029527 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036766 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.059446 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.027424 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048900 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.036435 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021579 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019733 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023847 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035030 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017821 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028321 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017489 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.015153 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012795 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019517 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022985 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016537 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016655 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015497 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012477 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.015673 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.022647 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012389 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015345 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012990 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.018484 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023847 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037822 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018776 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032319 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022208 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.015497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.012217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4742 %
Double Excitation Contribution : 9.5258 %
||T1||/||T2|| : 3.0819
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 | | 0.396012 |
| 2 3 | 2 1 | 97 | | 0.506914 |
| 3 2 | 1 1 | 65 | | 0.396079 |
| 3 2 | 2 1 | 66 | | 0.507001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012385 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023399 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.027527 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.046265 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.019689 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.036834 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.029586 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015842 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022851 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025040 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.042334 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.017054 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.031217 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024599 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012361 |
| 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.012786 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.026067 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.027395 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.035741 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.056107 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026612 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046663 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.034428 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.020846 |
| 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014918 |
| 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012397 |
| 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.013342 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016783 |
| 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.014631 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015388 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.013482 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.020105 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028357 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013992 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.018722 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019630 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022848 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025036 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.042326 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.017051 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.031212 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024595 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012359 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.014569 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.021357 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.018633 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013279 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.026875 |
| 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | -0.012671 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.034149 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.021304 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.023981 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.026062 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.020843 |
| 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014915 |
| 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012395 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.016652 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015390 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.013484 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.020109 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028361 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013994 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.018725 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019634 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015353 |
| 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.013023 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.025197 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034315 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.050736 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024487 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040018 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.027568 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.016812 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012383 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023395 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.027522 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046257 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.019686 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.036827 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.029581 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015839 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.025193 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034309 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.050727 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024483 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040011 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.027563 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014571 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.021360 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.018636 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013281 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.026880 |
| 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | -0.012674 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.034155 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.021307 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.023985 |
| 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013307 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018849 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.016701 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.016649 |
| 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.012784 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015350 |
| 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.013021 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.016809 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.027390 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.035736 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.056098 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.026608 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046655 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.034422 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.013339 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016780 |
| 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.014628 |
| 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013305 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018845 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.016699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.190236
Printed all double excitations greater than 0.012346
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= 0.288210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287043 7.810827
2 0.288343 7.846205
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= 0.288343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287043 7.810826
2 0.288343 7.846204
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.082520586413978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7706 %
Double Excitation Contribution : 9.2294 %
||T1||/||T2|| : 3.1361
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 | | 0.528138 |
| 2 3 | 2 1 | 97 | | -0.355863 |
| 3 2 | 1 1 | 65 | | 0.528138 |
| 3 2 | 2 1 | 66 | | -0.355863 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013310 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016007 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013506 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029447 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036336 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058442 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027029 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048377 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036198 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021462 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012362 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015341 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013023 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028485 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034321 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053108 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024516 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041462 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029220 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017187 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018539 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019699 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024497 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038058 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018887 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032435 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022338 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014821 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.019283 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014207 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.027456 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.012776 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.035457 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.021358 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024604 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026685 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028485 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034321 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.053108 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024516 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041462 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029220 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017187 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.014831 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012545 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.019254 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022755 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016441 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016603 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018539 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014821 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012659 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017326 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014479 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014945 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.021872 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019283 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014207 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.027456 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.012776 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035457 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021358 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024604 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026685 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019435 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023537 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034473 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017666 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028087 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017382 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012174 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017326 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014479 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013310 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016007 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013506 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029447 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036336 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.058442 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027029 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048377 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.036198 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021462 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019435 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023537 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.034473 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017666 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028087 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.017382 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.014831 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012545 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019254 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022755 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016441 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016603 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015917 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012659 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.014945 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.021872 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012362 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015341 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013023 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012174 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019699 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024497 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038058 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.018887 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032435 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.022338 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190547
Printed all double excitations greater than 0.012152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9502 %
Double Excitation Contribution : 9.0498 %
||T1||/||T2|| : 3.1702
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 | | -0.530739 |
| 2 3 | 2 1 | 97 | | 0.354616 |
| 3 2 | 1 1 | 65 | | 0.530739 |
| 3 2 | 2 1 | 66 | | -0.354616 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013355 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016067 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013559 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028559 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035734 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058179 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026842 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048368 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036290 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021473 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012374 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015350 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013054 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028559 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034411 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053324 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024598 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041671 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029421 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017274 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012189 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018463 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017900 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023247 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.037080 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018440 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031989 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022122 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014655 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.019363 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014284 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.027567 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.012821 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.035618 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.021441 |
| 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012107 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024716 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026799 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.028559 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034411 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.053324 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024598 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041671 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.029421 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017274 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.014746 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.012471 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.019158 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.022648 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.016373 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016535 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018463 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014655 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012415 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.015331 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013572 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014995 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.021960 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019363 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014284 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.027567 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.012821 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035618 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021441 |
| 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012107 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024716 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026799 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019223 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023247 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034224 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017466 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027962 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017402 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012114 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.015331 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013572 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.013355 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.016067 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.013559 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012189 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.028559 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035734 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.058179 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.026842 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048368 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.036290 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021473 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019223 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023247 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.034224 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017466 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027962 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017402 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.014746 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012471 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019158 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022648 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016373 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016535 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015331 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012415 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.014995 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.021960 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012374 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015350 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013054 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012114 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017900 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023247 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037080 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018440 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031989 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022122 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.015331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.190736
Printed all double excitations greater than 0.012033
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287045 7.810892
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 -107.083818299276629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7744 %
Double Excitation Contribution : 9.2256 %
||T1||/||T2|| : 3.1368
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 | | 0.528151 |
| 2 3 | 2 1 | 97 | | -0.355872 |
| 3 2 | 1 1 | 65 | | 0.528151 |
| 3 2 | 2 1 | 66 | | -0.355872 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.013309 |
| 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.016006 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.013506 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029434 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036322 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058421 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027019 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048366 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.036194 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021459 |
| 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012361 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015341 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013023 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028473 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034305 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.053088 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024506 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041452 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.029217 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017184 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018538 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019693 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024493 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.038048 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018884 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032431 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022337 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014820 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.019275 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014199 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.027449 |
| 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | -0.012772 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.035446 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.021355 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024600 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026681 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028473 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034305 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.053088 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024506 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041452 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029217 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017184 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.014828 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012542 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.019251 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.022751 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016439 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016602 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018538 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014820 |
| 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012661 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.017327 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014481 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.014939 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.021864 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.019275 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014199 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.027449 |
| 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.012772 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.035446 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.021355 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024600 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026681 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019429 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023531 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.034463 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017663 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028084 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017382 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012173 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.017327 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014481 |
| 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.013309 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016006 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.013506 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029434 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036322 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.058421 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027019 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048366 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.036194 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021459 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019429 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023531 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.034463 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017663 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028084 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.017382 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.014828 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012542 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.019251 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.022751 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016439 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016602 |
| 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.015918 |
| 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012661 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.014939 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.021864 |
| 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012361 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015341 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013023 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012173 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019693 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024493 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.038048 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.018884 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032431 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.022337 |
| 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.015918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190551
Printed all double excitations greater than 0.012149
*******************************************************************************
--------------------------
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= 0.363771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2850425660 7.7564027808
2 0.2880482048 7.8381903712
3 0.3606627595 9.8141329200
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.085820728401870
@@ 4 2 -107.082815089665900
@@ 4 3 -107.010200534908492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7709 %
Double Excitation Contribution (+/-): 0.8348 % / 2.3943 %
||T1||/||T2|| : 5.4743
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 | | 0.537156 |
| 2 3 | 2 1 | 97 | | -0.369305 |
| 3 2 | 1 1 | 65 | | 0.537160 |
| 3 2 | 2 1 | 66 | | -0.369301 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008161 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014919 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018573 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030064 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013863 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024775 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018494 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010953 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007809 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013844 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007721 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017162 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021751 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027135 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009014 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012456 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018216 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021173 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012701 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014907 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007239 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008740 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008256 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009688 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009562 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012306 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019633 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009680 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016820 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011646 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007679 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009475 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010124 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007355 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.013155 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.014297 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016395 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018348 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009800 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011017 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010764 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012633 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011607 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013653 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013844 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017162 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027135 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012456 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021173 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014907 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008740 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008012 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009162 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010236 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010476 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012011 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007749 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008647 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007381 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008697 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008256 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009688 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007679 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008641 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007710 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007639 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008003 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010798 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011518 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009475 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010124 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007355 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013156 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014298 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016396 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018348 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009800 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011017 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010764 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012633 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011607 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013653 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008554 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011267 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011885 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017415 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008894 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012073 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014439 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007540 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009024 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008641 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007710 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008161 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014919 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018573 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030063 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013863 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024775 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018494 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010953 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007721 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008554 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011268 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017415 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008895 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014439 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009024 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008012 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009162 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010236 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010476 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012011 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007749 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008647 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007381 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008697 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007639 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008003 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010798 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011518 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007809 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009562 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012306 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019633 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009680 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016820 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011646 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021750 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011885 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009014 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018215 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012073 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012701 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007540 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.007188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution (+/-): 0.8705 % / 2.4738 %
||T1||/||T2|| : 5.3760
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 | | -0.546787 |
| 2 3 | 2 1 | 97 | | 0.365457 |
| 3 2 | 1 1 | 65 | | 0.546791 |
| 3 2 | 2 1 | 66 | | -0.365459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008317 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015701 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019337 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030980 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014308 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025390 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018892 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011199 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007970 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014183 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008158 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017582 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022690 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027759 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009419 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012742 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018982 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021596 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013125 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015158 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007514 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008892 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008166 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009580 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010320 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012805 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019933 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009826 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016861 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011586 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007665 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009685 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010339 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007522 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.013428 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.014578 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016730 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018711 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009971 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011207 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010963 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012866 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011807 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013888 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014182 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017582 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027759 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012741 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021596 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.015158 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008892 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007980 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009125 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010172 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010401 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011913 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007691 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008571 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008613 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008166 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009580 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007665 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008876 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007492 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007821 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008187 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011040 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011763 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009685 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010339 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007522 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013428 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014578 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016730 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018711 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009971 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011207 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010963 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012866 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011807 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013888 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008565 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011316 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012208 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017380 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008937 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012439 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014355 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007599 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008864 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008876 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007492 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008316 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015701 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019337 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030980 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014308 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025390 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.018892 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011199 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008158 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008564 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011316 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017379 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008937 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014355 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008864 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007980 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009125 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010172 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010401 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011913 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007692 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008572 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008613 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.007821 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008187 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011040 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011763 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007970 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010320 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012804 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019932 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009826 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016861 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011586 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022690 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012208 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009418 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018982 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012439 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.013125 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007599 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.007315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3969 %
Double Excitation Contribution (+/-): 1.0891 % / 2.5140 %
||T1||/||T2|| : 5.1724
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 | | 0.417283 |
| 2 3 | 2 1 | 97 | | 0.514442 |
| 3 2 | 1 1 | 65 | | 0.417970 |
| 3 2 | 2 1 | 66 | | 0.515328 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012085 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015110 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024527 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010700 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019549 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015578 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008403 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011336 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026051 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014447 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021772 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022532 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012819 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009559 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015265 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016665 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011192 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012946 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011234 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013257 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014505 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017250 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.028391 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013106 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023570 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.017515 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010533 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008496 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007862 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008097 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009955 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010611 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013596 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014943 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008436 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009870 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008764 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010350 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011317 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014424 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022495 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009543 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016638 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012925 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.010084 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010877 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | -0.008595 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.009525 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.012346 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.013685 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015339 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017349 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.009552 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010824 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010319 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.012177 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011215 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013234 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010515 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.008545 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008804 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007875 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008111 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009971 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010629 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013619 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014968 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008450 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009886 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008779 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010367 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007796 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014099 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015688 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.022699 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.025594 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011754 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017098 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020112 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.011926 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.014032 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008460 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012064 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015086 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024487 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010683 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019517 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015553 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008389 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.026007 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014075 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015661 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.025550 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011734 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020077 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.014008 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.010101 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010896 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | -0.008610 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.009542 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.012367 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.013708 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015366 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017379 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.009569 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010843 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010337 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.012198 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009583 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008452 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008531 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008789 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007783 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008445 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014481 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017219 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.028342 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013082 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023529 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.017485 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021737 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.022659 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012798 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008482 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009567 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015240 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017068 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008438 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011173 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.011905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.007593
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= 0.360663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285054 7.756701
2 0.288061 7.838542
3 0.360678 9.814560
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.010184826639275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7756 %
Double Excitation Contribution (+/-): 0.8335 % / 2.3909 %
||T1||/||T2|| : 5.4785
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 | | 0.537160 |
| 2 3 | 2 1 | 97 | | -0.369334 |
| 3 2 | 1 1 | 65 | | 0.537166 |
| 3 2 | 2 1 | 66 | | -0.369333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008159 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014896 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018548 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030034 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013850 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024763 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018489 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010950 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007809 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013821 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007709 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017138 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021718 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027103 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009003 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012444 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018201 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021161 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012695 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014902 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007236 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008738 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008254 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009685 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009551 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012293 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019616 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009671 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016814 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011644 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007677 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009462 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.010111 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007345 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.013140 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.014283 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016381 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018333 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009792 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.011010 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010758 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012627 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011603 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013649 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013821 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017138 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.027103 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012444 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021160 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014901 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008738 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008004 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009155 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010229 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010470 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012004 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007746 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008643 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007378 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008694 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008254 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009685 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007677 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008636 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007708 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007626 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007990 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010781 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011503 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009462 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010111 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007345 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013140 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014284 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016381 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018333 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009793 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011010 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010758 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012627 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011603 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013649 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008543 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011253 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011872 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017399 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008887 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012065 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014432 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007538 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009021 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008637 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007708 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008159 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014895 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018548 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.030033 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013850 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024763 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018489 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010950 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007708 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008543 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011253 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.017399 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008887 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014432 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009021 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008004 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009155 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010229 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010470 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012004 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007746 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008643 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007378 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008693 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007626 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007990 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010781 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011503 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007809 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009551 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012293 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019617 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009672 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016814 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011644 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021718 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011872 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009003 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018200 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012065 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012695 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007538 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.007183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6606 %
Double Excitation Contribution (+/-): 0.8691 % / 2.4703 %
||T1||/||T2|| : 5.3801
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 | | -0.546821 |
| 2 3 | 2 1 | 97 | | 0.365454 |
| 3 2 | 1 1 | 65 | | 0.546820 |
| 3 2 | 2 1 | 66 | | -0.365453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008314 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015681 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019313 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030949 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014295 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025378 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018887 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011196 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007968 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014159 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008145 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017557 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022660 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.027728 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009407 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012728 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018967 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021584 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013119 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015154 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007510 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008889 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008164 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009578 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010308 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012792 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019915 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009818 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016853 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011583 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007663 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009672 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010327 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007512 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.013415 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.014565 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016717 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018698 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009965 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011201 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010958 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012861 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011803 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013884 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.014159 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017557 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.027728 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012728 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021584 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.015154 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008889 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007972 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009117 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010164 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010393 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011905 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007687 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008567 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008610 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008164 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009578 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007663 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008872 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007489 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007808 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008174 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.011025 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011749 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009672 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010327 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007512 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013415 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014565 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016717 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018697 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009965 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011201 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010958 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012861 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011803 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013884 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008552 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011302 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012193 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017363 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008929 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012430 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014348 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007595 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008861 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008872 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007489 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008314 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015681 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019314 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030949 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014295 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025378 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.018887 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011196 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008145 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008552 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011302 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017363 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008929 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014348 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008861 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007972 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009117 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010164 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010393 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011905 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007687 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008567 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008610 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.007808 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008174 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011025 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011749 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007968 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010308 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012792 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019915 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009818 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016854 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011583 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022660 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012193 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009407 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018967 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012430 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.013119 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007595 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.196632
Printed all double excitations greater than 0.007310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4028 %
Double Excitation Contribution (+/-): 1.0871 % / 2.5100 %
||T1||/||T2|| : 5.1768
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 | | 0.417327 |
| 2 3 | 2 1 | 97 | | 0.514441 |
| 3 2 | 1 1 | 65 | | 0.418012 |
| 3 2 | 2 1 | 66 | | 0.515325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012065 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015091 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.024498 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010687 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019539 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015573 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008401 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011314 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.026009 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014425 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021745 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022502 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012805 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009547 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015257 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016653 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011188 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012941 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011230 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013253 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014488 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017228 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.028362 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013092 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023556 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.017509 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010529 |
| 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008489 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007850 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008086 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009944 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.010601 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013584 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014931 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008431 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009865 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008761 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010347 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011296 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014402 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022465 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009532 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016626 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012920 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.010072 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010864 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | -0.008585 |
| 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.009514 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.012335 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.013672 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015327 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017337 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.009547 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.010818 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010314 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.012171 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011211 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013230 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010511 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.008532 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.008791 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007863 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008100 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009960 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.010618 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013607 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014956 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008445 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009881 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008776 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010364 |
| 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007793 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014080 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015666 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.022671 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.025567 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011742 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017085 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020100 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.011920 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.014026 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008456 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012044 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015067 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024458 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010670 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019507 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015548 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008387 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025965 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014055 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015639 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.025523 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011722 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020066 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.014002 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.010089 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010883 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | -0.008599 |
| 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.009531 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.012356 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.013696 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015354 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017367 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.009563 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.010836 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010331 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.012192 |
| 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009577 |
| 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008449 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008518 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008777 |
| 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007779 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008442 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014464 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017197 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.028313 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013069 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023516 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.017479 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021710 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.022632 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012784 |
| 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008475 |
| 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009561 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015232 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017055 |
| 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008434 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011170 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.011900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.007586
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= 0.288061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285146 7.759217
2 0.288195 7.842180
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= 0.288195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285147 7.759255
2 0.288196 7.842218
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.082667058708893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8837 %
Double Excitation Contribution (+/-): 0.8030 % / 2.3134 %
||T1||/||T2|| : 5.5757
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 | | 0.537375 |
| 2 3 | 2 1 | 97 | | -0.369481 |
| 3 2 | 1 1 | 65 | | 0.537375 |
| 3 2 | 2 1 | 66 | | -0.369480 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008127 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014386 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018003 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029357 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013541 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024468 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018394 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010885 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007803 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013234 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007404 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016518 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021024 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026351 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008726 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012098 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017876 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020837 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012597 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014806 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007173 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008670 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008212 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009643 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009238 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011967 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019216 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009489 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016634 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011592 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007634 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009130 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009810 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007173 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012807 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.013978 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016057 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018025 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009657 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010881 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010647 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012516 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011541 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013586 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013234 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016518 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026351 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012098 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020837 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014806 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008670 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007794 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008948 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010042 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010283 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011826 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007651 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008555 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007311 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008628 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008212 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009643 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007634 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008528 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007670 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007228 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007648 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010386 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011150 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009130 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.009810 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007173 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012807 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013978 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016057 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018025 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009657 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010881 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010647 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012516 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011541 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013586 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008187 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010891 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011519 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016961 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008687 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011870 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014235 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007484 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008971 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008528 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007670 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008127 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014386 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018003 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029357 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013541 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024468 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018394 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010885 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007404 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008187 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010891 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016961 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008687 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014235 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008971 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007794 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008948 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010042 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010283 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011826 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007651 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008555 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007311 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008628 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007228 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007648 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010386 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011150 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007803 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009238 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011967 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019216 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009489 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016634 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011592 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021024 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011520 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008726 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017876 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011870 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012597 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007484 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.007061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7708 %
Double Excitation Contribution (+/-): 0.8369 % / 2.3922 %
||T1||/||T2|| : 5.4743
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 | | -0.547155 |
| 2 3 | 2 1 | 97 | | 0.365574 |
| 3 2 | 1 1 | 65 | | 0.547154 |
| 3 2 | 2 1 | 66 | | -0.365574 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008285 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015243 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018803 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030279 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013989 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025081 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018795 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011131 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007963 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013568 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007829 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016933 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021953 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026972 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009121 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012377 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018634 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021256 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013020 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.015061 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007445 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008819 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008119 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009533 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010069 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012505 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019522 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009642 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016670 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011528 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007618 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.009328 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010017 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007342 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.013075 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.014254 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016387 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018385 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009830 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011071 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010846 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012750 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011743 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013824 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013568 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016933 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026972 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012377 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021256 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.015061 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008819 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007756 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.008905 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.009971 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.010201 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011723 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | 0.007591 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.008476 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007237 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008542 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008119 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009533 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007618 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008770 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007445 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007392 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007820 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010620 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011387 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009328 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.010017 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007342 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.013075 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.014254 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016387 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018385 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009830 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.011071 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010846 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012750 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011743 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013824 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008199 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010950 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011836 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016928 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008735 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012230 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014148 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007537 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008810 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008770 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007445 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008285 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015243 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018803 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030279 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013989 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025081 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.018795 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011131 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007829 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008199 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010950 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016928 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008735 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014148 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008810 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007756 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008905 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009971 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010201 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011723 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007591 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008476 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007237 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008542 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.007392 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007820 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.010620 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011387 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007963 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010069 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012505 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019522 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009642 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016670 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011528 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021953 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011836 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009121 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018634 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012230 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.013020 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007537 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.007188
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285154 7.759427
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.085709588295344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8875 %
Double Excitation Contribution (+/-): 0.8019 % / 2.3106 %
||T1||/||T2|| : 5.5793
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 | | 0.537386 |
| 2 3 | 2 1 | 97 | | -0.369498 |
| 3 2 | 1 1 | 65 | | 0.537386 |
| 3 2 | 2 1 | 66 | | -0.369497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008126 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014369 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017984 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029333 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013528 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024455 |
| 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018390 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010882 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007802 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013215 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007393 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016497 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020999 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026326 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008716 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012087 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017863 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020826 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.012592 |
| 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014802 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007170 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008667 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008210 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009641 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009227 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011956 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.019201 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009482 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016626 |
| 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011590 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007632 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.009119 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009799 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007166 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012797 |
| 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.013967 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016045 |
| 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.018013 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009653 |
| 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010876 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010643 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012511 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011538 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013583 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.013215 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016497 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.026326 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012087 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020826 |
| 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014802 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008667 |
| 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.007787 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008942 |
| 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010035 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010277 |
| 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011819 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007648 |
| 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008551 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007309 |
| 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008625 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008210 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009641 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007632 |
| 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008524 |
| 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007669 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.007217 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.007636 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.010375 |
| 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.011139 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.009119 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.009799 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007166 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012797 |
| 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013967 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016045 |
| 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018013 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.009653 |
| 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.010876 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010643 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012511 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011538 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013583 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008176 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010880 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011506 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016948 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008681 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011862 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014230 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007481 |
| 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008969 |
| 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008524 |
| 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007669 |
| 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008126 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014369 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017984 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029333 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013528 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024455 |
| 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018390 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010882 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007393 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.008176 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010880 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016948 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008681 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014230 |
| 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.008969 |
| 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.007787 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008942 |
| 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010035 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010277 |
| 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011819 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007648 |
| 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008551 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007309 |
| 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008625 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.007217 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007636 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.010375 |
| 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.011139 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007802 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009227 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011956 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.019202 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009482 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016626 |
| 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011590 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020999 |
| 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011506 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008716 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017863 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011862 |
| 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012592 |
| 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.007481 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.007057
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9861008374
Total MP2 energy: -107.3603729125
Total CC2 energy: -107.3651923439
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2065969 | 5.62179 | 45342.773 | 91.43 |
| ^1A1 | 2 | 0.2544958 | 6.92518 | 55855.381 | 91.66 |
| ^1A1 | 3 | 0.2586954 | 7.03946 | 56777.070 | 90.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2054530 | 5.59066 | 45091.717 | 96.66 |
| ^3A1 | 2 | 0.2507963 | 6.82452 | 55043.432 | 97.09 |
| ^3A1 | 3 | 0.2536766 | 6.90289 | 55675.574 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1916792 | 5.21586 | 42068.729 | 91.22 |
| ^1B1 | 2 | 0.2700953 | 7.34967 | 59279.055 | 91.59 |
| ^1B1 | 3 | 0.2731320 | 7.43230 | 59945.553 | 91.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1913193 | 5.20606 | 41989.726 | 96.75 |
| ^3B1 | 2 | 0.2693128 | 7.32837 | 59107.324 | 96.81 |
| ^3B1 | 3 | 0.2710765 | 7.37637 | 59494.423 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1916792 | 5.21586 | 42068.729 | 91.22 |
| ^1B2 | 2 | 0.2700953 | 7.34967 | 59279.055 | 91.59 |
| ^1B2 | 3 | 0.2731320 | 7.43230 | 59945.553 | 91.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1913193 | 5.20606 | 41989.726 | 96.75 |
| ^3B2 | 2 | 0.2693128 | 7.32837 | 59107.324 | 96.81 |
| ^3B2 | 3 | 0.2710765 | 7.37637 | 59494.423 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2544960 | 6.92519 | 55855.425 | 91.32 |
| ^1A2 | 2 | 0.2557197 | 6.95849 | 56123.996 | 91.58 |
| ^1A2 | 3 | 0.3210330 | 8.73575 | 70458.595 | 90.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2536747 | 6.90284 | 55675.157 | 96.95 |
| ^3A2 | 2 | 0.2555152 | 6.95292 | 56079.103 | 96.82 |
| ^3A2 | 3 | 0.3208521 | 8.73083 | 70418.901 | 96.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1585954690
2 ^1A1 -107.1106965022
3 ^1A1 -107.1064969771
1 ^3A1 -107.1597393606
2 ^3A1 -107.1143960100
3 ^3A1 -107.1115157591
1 ^1B1 -107.1735131087
2 ^1B1 -107.0950970938
3 ^1B1 -107.0920603038
1 ^3B1 -107.1738730732
2 ^3B1 -107.0958795562
3 ^3B1 -107.0941158034
1 ^1B2 -107.1735131087
2 ^1B2 -107.0950970938
3 ^1B2 -107.0920603038
1 ^3B2 -107.1738730732
2 ^3B2 -107.0958795562
3 ^3B2 -107.0941158034
1 ^1A2 -107.1106962982
2 ^1A2 -107.1094725992
3 ^1A2 -107.0441593590
1 ^3A2 -107.1115176618
2 ^3A2 -107.1096771478
3 ^3A2 -107.0443402208
Total SCF energy: -106.9861008374
Total RSTAR energy: -107.3651923439
Total CCSD energy: -107.3594075875
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2480932 | 6.75096 | 54450.158 | 95.19 |
| ^1A1 | 2 | 0.2897422 | 7.88429 | 63591.069 | 95.10 |
| ^1A1 | 3 | 0.3044738 | 8.28515 | 66824.275 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2446080 | 6.65612 | 53685.245 | 98.35 |
| ^3A1 | 2 | 0.2819582 | 7.67247 | 61882.677 | 98.51 |
| ^3A1 | 3 | 0.2869413 | 7.80807 | 62976.333 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2306822 | 6.27718 | 50628.901 | 95.02 |
| ^1B1 | 2 | 0.3077810 | 8.37515 | 67550.128 | 95.21 |
| ^1B1 | 3 | 0.3110907 | 8.46521 | 68276.524 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2283775 | 6.21447 | 50123.057 | 98.34 |
| ^3B1 | 2 | 0.3053351 | 8.30859 | 67013.301 | 98.40 |
| ^3B1 | 3 | 0.3072874 | 8.36172 | 67441.795 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2306822 | 6.27718 | 50628.901 | 95.02 |
| ^1B2 | 2 | 0.3077810 | 8.37515 | 67550.128 | 95.21 |
| ^1B2 | 3 | 0.3110907 | 8.46521 | 68276.524 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2283775 | 6.21447 | 50123.057 | 98.34 |
| ^3B2 | 2 | 0.3053351 | 8.30859 | 67013.301 | 98.40 |
| ^3B2 | 3 | 0.3072874 | 8.36172 | 67441.795 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2897434 | 7.88432 | 63591.318 | 94.96 |
| ^1A2 | 2 | 0.2909657 | 7.91758 | 63859.589 | 95.18 |
| ^1A2 | 3 | 0.3643613 | 9.91478 | 79968.071 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2869396 | 7.80802 | 62975.969 | 98.43 |
| ^3A2 | 2 | 0.2906131 | 7.90798 | 63782.195 | 98.36 |
| ^3A2 | 3 | 0.3637706 | 9.89870 | 79838.408 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1113144120
2 ^1A1 -107.0696653540
3 ^1A1 -107.0549337848
1 ^3A1 -107.1147996088
2 ^3A1 -107.0774493616
3 ^3A1 -107.0724663002
1 ^1B1 -107.1287253384
2 ^1B1 -107.0516265537
3 ^1B1 -107.0483168501
1 ^3B1 -107.1310301344
2 ^3B1 -107.0540725189
3 ^3B1 -107.0521201579
1 ^1B2 -107.1287253384
2 ^1B2 -107.0516265537
3 ^1B2 -107.0483168501
1 ^3B2 -107.1310301344
2 ^3B2 -107.0540725189
3 ^3B2 -107.0521201579
1 ^1A2 -107.0696642225
2 ^1A2 -107.0684418896
3 ^1A2 -106.9950462450
1 ^3A2 -107.0724679570
2 ^3A2 -107.0687945211
3 ^3A2 -106.9956370301
Total SCF energy: -106.9861008374
Total RSTAR energy: -107.3594075875
Total CC3 energy: -107.3708632944
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2424463 | 6.59730 | 53210.812 | 90.43 |
| ^1A1 | 2 | 0.2870426 | 7.81083 | 62998.573 | 91.10 |
| ^1A1 | 3 | 0.2978276 | 8.10430 | 65365.597 | 89.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2401275 | 6.53420 | 52701.905 | 96.34 |
| ^3A1 | 2 | 0.2810976 | 7.64905 | 61693.787 | 97.05 |
| ^3A1 | 3 | 0.2851533 | 7.75942 | 62583.912 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2263149 | 6.15834 | 49670.388 | 90.45 |
| ^1B1 | 2 | 0.3039536 | 8.27100 | 66710.114 | 90.86 |
| ^1B1 | 3 | 0.3083337 | 8.39019 | 67671.431 | 90.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2249002 | 6.11985 | 49359.891 | 96.52 |
| ^3B1 | 2 | 0.3023548 | 8.22749 | 66359.203 | 96.66 |
| ^3B1 | 3 | 0.3052182 | 8.30541 | 66987.653 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2263149 | 6.15834 | 49670.388 | 90.45 |
| ^1B2 | 2 | 0.3039536 | 8.27100 | 66710.114 | 90.86 |
| ^1B2 | 3 | 0.3083337 | 8.39019 | 67671.431 | 90.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2249002 | 6.11985 | 49359.891 | 96.52 |
| ^3B2 | 2 | 0.3023548 | 8.22749 | 66359.203 | 96.66 |
| ^3B2 | 3 | 0.3052182 | 8.30541 | 66987.653 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2870450 | 7.81089 | 62999.094 | 90.77 |
| ^1A2 | 2 | 0.2883427 | 7.84620 | 63283.909 | 90.95 |
| ^1A2 | 3 | 0.3610509 | 9.82469 | 79241.502 | 90.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2851537 | 7.75943 | 62584.004 | 96.89 |
| ^3A2 | 2 | 0.2881962 | 7.84222 | 63251.762 | 96.77 |
| ^3A2 | 3 | 0.3606785 | 9.81456 | 79159.773 | 96.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1284169925
2 ^1A1 -107.0838206714
3 ^1A1 -107.0730357174
1 ^3A1 -107.1307357449
2 ^3A1 -107.0897657166
3 ^3A1 -107.0857100080
1 ^1B1 -107.1445483539
2 ^1B1 -107.0669096462
3 ^1B1 -107.0625295629
1 ^3B1 -107.1459630820
2 ^3B1 -107.0685085142
3 ^3B1 -107.0656450887
1 ^1B2 -107.1445483539
2 ^1B2 -107.0669096462
3 ^1B2 -107.0625295629
1 ^3B2 -107.1459630820
2 ^3B2 -107.0685085142
3 ^3B2 -107.0656450887
1 ^1A2 -107.0838182993
2 ^1A2 -107.0825205864
3 ^1A2 -107.0098124403
1 ^3A2 -107.0857095883
2 ^3A2 -107.0826670587
3 ^3A2 -107.0101848266
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 57128.303 17796.589
Date and time (Linux) : Thu Jan 23 03:30:39 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 52 minutes 16 seconds
Total wall time used in DALTON: 4 hours 56 minutes 39 seconds
Date and time (Linux) : Thu Jan 23 03:30:39 2020
Host name : nazare087.cluster
Reference in New Issue View Git Blame Copy Permalink