loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

20231 lines
1008 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 23:30:34 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.80000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.019213 0.000000 1.000000 0.000000
IC 5.019213 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 100688.90 MHz ( 3.358620 cm-1)
@ Nuclear repulsion energy : 30.625000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 3.46 seconds
Total CPU time used in HERMIT: 3.76 seconds
Total wall time used in HERMIT: 1.01 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.787787 -1.430395 -0.399542
Huckel EHT eigenvalues for symmetry : 2
-0.703235
Huckel EHT eigenvalues for symmetry : 3
-0.703235
Huckel EHT eigenvalues for symmetry : 5
-15.729670 -0.788625 -0.141581
Huckel EHT eigenvalues for symmetry : 6
-0.314165
Huckel EHT eigenvalues for symmetry : 7
-0.314165
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 23:30:35 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -108.063044694 4.58D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990780
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.666803552 1.15D+00 -6.04D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.961639
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.705087845 1.78D-01 -3.83D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974366
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.707510471 4.07D-02 -2.42D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974188
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.707669308 4.57D-03 -1.59D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974402
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.707671726 4.92D-04 -2.42D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974402
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.707671750 8.12D-05 -2.37D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974406
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.707671750 1.22D-05 -7.47D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974405
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.707671750 8.46D-07 -1.54D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.707671750347 8.46D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.59527671 -1.64108407 -0.65412631 0.29737609 0.38838621
0.77473393 1.06830576 1.23119066 1.64244833 2.54514450
2.58785124 3.04920841 3.11242480 3.46568031 5.05922124
6.63712244 6.77009331 7.44725379 7.46226820 8.84981168
9.09274665 9.37764495 9.52132334
2 B3u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369
2.77869221 3.11873377 3.89990557 6.90618271 7.21808099
8.56954393 8.67263685 8.76028943 10.84666276 13.40554248
26.23057941
3 B2u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369
2.77869221 3.11873377 3.89990557 6.90618271 7.21808099
8.56954393 8.67263685 8.76028943 10.84666276 13.40554248
26.23057941
4 B1g 0.77473411 2.54514458 3.11242497 6.77009331 7.44725407
8.84981230 9.37764451 10.36740959
5 B1u -15.57135350 -0.68824983 0.27827607 0.61708444 0.99137797
1.17423341 1.43574347 1.98879321 2.69670290 2.98212529
3.60260510 3.62694871 4.17570250 4.59452219 6.59638903
7.40545394 7.64060827 8.02091045 8.45036356 9.85374454
10.15645644 12.09926877
6 B2g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877
3.08930001 3.56198434 5.51039441 8.01933554 8.61539651
8.91251106 9.43356492 10.41441586 14.52294994 19.24400126
27.71285509
7 B3g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877
3.08930001 3.56198434 5.51039441 8.01933554 8.61539651
8.91251106 9.43356492 10.41441586 14.52294994 19.24400126
27.71285509
8 Au 1.17423354 2.98212543 4.17570264 7.64060827 8.02091036
9.85375014 12.25877563 13.58253087
E(LUMO) : 0.26657288 au (symmetry 6)
- E(HOMO) : -0.65412631 au (symmetry 1)
------------------------------------------
gap : 0.92069919 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 5.96D-02
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.735 0.361
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.707671750347
@ Nuclear repulsion: 30.625000000000
@ Electronic energy: -139.332671750347
@ Final gradient norm: 0.000000845880
Date and time (Linux) : Wed Jan 22 23:30:35 2020
Host name : nazare095.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 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7081 -0.0188 0.0037 0.0939 -0.0142 0.0000 0.1321
2 N :s 0.0141 0.7341 0.1893 0.1391 0.0066 0.0000 0.8468
3 N :s 0.0001 -0.0083 -0.0220 -0.8250 0.6177 0.0000 -2.3795
4 N :s -0.0036 -0.1684 0.0898 -0.1100 0.3245 -0.0000 0.0536
5 N :s -0.0044 -0.1709 0.2306 3.0804 -0.7023 -0.0000 2.8726
6 N :pz -0.0117 -0.5182 0.7534 -0.2074 -0.1457 -0.0000 -0.1979
7 N :pz 0.0028 0.0153 -0.0055 0.2356 0.3089 0.0000 0.0682
8 N :pz 0.0063 0.2043 -0.1671 -0.9984 -1.4830 -0.0000 0.2782
9 N :pz 0.0028 0.1163 -0.0883 0.1933 2.3288 0.0000 -2.0601
10 N :dxx -0.0008 -0.0017 0.0021 -0.0311 0.0089 -0.0809 -0.0600
11 N :dyy -0.0008 -0.0017 0.0021 -0.0311 0.0089 0.0809 -0.0600
12 N :dzz 0.0003 0.0113 -0.0092 -0.0282 0.0009 0.0000 0.0021
13 N :dxx -0.0008 -0.0069 0.0049 -0.0561 0.0215 0.3542 -0.1246
14 N :dyy -0.0008 -0.0069 0.0049 -0.0561 0.0215 -0.3542 -0.1246
15 N :dzz -0.0009 0.0013 0.0004 -0.0706 0.0920 0.0000 -0.2888
16 N :dxx -0.0001 -0.0013 -0.0094 -0.5737 0.3077 -0.3126 -1.2443
17 N :dyy -0.0001 -0.0013 -0.0094 -0.5737 0.3077 0.3126 -1.2443
18 N :dzz -0.0001 0.0030 -0.0123 -0.6087 -0.1669 -0.0000 0.3745
19 N :fxxz 0.0002 0.0005 -0.0018 0.0079 0.0137 0.0025 -0.0068
20 N :fyyz 0.0002 0.0005 -0.0018 0.0079 0.0137 -0.0025 -0.0068
21 N :fzzz -0.0002 -0.0022 0.0014 0.0055 0.0098 0.0000 -0.0105
22 N :fxxz -0.0001 -0.0062 0.0053 0.1111 0.1569 -0.0009 -0.0097
23 N :fyyz -0.0001 -0.0062 0.0053 0.1111 0.1569 0.0009 -0.0097
24 N :fzzz -0.0002 -0.0073 0.0059 0.1083 0.2422 0.0000 -0.2554
25 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 -0.0339 -0.0237
26 N :g500 -0.0001 0.0005 -0.0005 -0.0188 0.0114 0.0000 -0.0474
27 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 -0.0363 -0.0185
28 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 0.0339 -0.0237
29 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 0.0363 -0.0185
30 N :g500 0.0001 0.0015 -0.0016 -0.0067 -0.0072 -0.0000 0.0208
Orbital 8 9 10 11 12 13
1 N :s -0.1931 0.0232 -0.0000 0.1973 0.3607 0.0000
2 N :s -1.1016 0.1283 -0.0000 0.4745 0.8556 0.0000
3 N :s 0.9072 1.0912 -0.0000 -5.4390 -2.9603 0.0000
4 N :s -3.1105 6.1760 0.0000 5.6776 6.8038 -0.0000
5 N :s -2.1450 -0.9536 0.0000 2.1575 2.0602 -0.0000
6 N :pz -0.4958 -0.3689 0.0000 0.1041 -0.3616 -0.0000
7 N :pz -0.0971 -4.9996 -0.0000 -1.2639 0.1516 -0.0000
8 N :pz 0.7322 19.5850 0.0000 5.7729 -1.5791 0.0000
9 N :pz -1.1950 0.9219 -0.0000 -1.5634 0.7238 0.0000
10 N :dxx 0.0489 0.0024 0.1578 -0.0923 -0.1327 -0.1081
11 N :dyy 0.0489 0.0024 -0.1578 -0.0923 -0.1327 0.1081
12 N :dzz 0.0848 -0.0712 -0.0000 -0.0580 -0.1660 0.0000
13 N :dxx 0.1042 -0.1112 -1.0430 -0.2849 -0.3135 0.7862
14 N :dyy 0.1042 -0.1112 1.0430 -0.2849 -0.3135 -0.7862
15 N :dzz -0.0350 0.4593 -0.0000 -0.6665 -0.0480 -0.0000
16 N :dxx 0.5577 0.6911 0.2463 -1.2413 -0.8653 -0.1387
17 N :dyy 0.5577 0.6911 -0.2463 -1.2413 -0.8653 0.1387
18 N :dzz 2.0117 -3.3926 0.0000 -0.0984 -1.8215 -0.0000
19 N :fxxz -0.0133 -0.0863 -0.0128 -0.0556 0.0316 -0.0363
20 N :fyyz -0.0133 -0.0863 0.0128 -0.0556 0.0316 0.0363
21 N :fzzz -0.0174 -0.0335 -0.0000 -0.0400 0.0425 0.0000
22 N :fxxz -0.1134 -1.9762 0.1665 -0.6640 0.2765 0.3187
23 N :fyyz -0.1134 -1.9762 -0.1665 -0.6640 0.2765 -0.3187
24 N :fzzz -0.2971 -1.5348 -0.0000 -1.1933 0.6217 -0.0000
25 N :g500 0.0124 0.0076 0.0785 -0.0468 -0.0368 -0.0485
26 N :g500 0.0248 0.0151 -0.0000 -0.0936 -0.0735 0.0000
27 N :g500 0.0406 -0.0250 0.0848 -0.0416 -0.0972 -0.0501
28 N :g500 0.0124 0.0076 -0.0785 -0.0468 -0.0368 0.0485
29 N :g500 0.0406 -0.0250 -0.0848 -0.0416 -0.0972 0.0501
30 N :g500 0.0442 -0.1027 0.0000 0.0247 -0.0888 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7005 -0.2494 0.1004 -0.6728 -0.0000 0.1216 -0.6473
2 N :px -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106
3 N :px -0.0723 -2.9390 -3.2873 7.9761 0.0000 -2.7667 -8.4588
4 N :px -0.0905 1.0574 0.4559 -0.6661 0.0000 0.2419 0.7294
5 N :dxz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408
6 N :dxz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857
7 N :dxz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992
8 N :fxxx -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698
9 N :fxyy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698
10 N :fxzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892
11 N :fxxx -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944
12 N :fxyy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944
13 N :fxzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000
14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145
15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145
16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363
Orbital 8 9 10 11
1 N :px -0.3135 -0.0000 -0.2258 1.4571
2 N :px -0.9921 0.0000 -0.0385 -1.0069
3 N :px 0.6567 -0.0000 3.0117 -0.6304
4 N :px 0.1010 0.0000 -0.1581 -0.3351
5 N :dxz -0.0509 0.0000 1.5206 -0.0047
6 N :dxz 0.2973 -0.0000 -6.9956 1.8506
7 N :dxz -0.7748 -0.0000 0.9354 -0.4912
8 N :fxxx 0.0059 0.0266 0.0040 0.0372
9 N :fxyy 0.0059 -0.0797 0.0040 0.0372
10 N :fxzz -0.0736 0.0000 0.0344 -0.4736
11 N :fxxx -0.2895 -0.0316 -0.3370 -0.1360
12 N :fxyy -0.2895 0.0949 -0.3370 -0.1360
13 N :fxzz 0.8802 0.0000 -0.7232 0.6182
14 N :g500 -0.0132 -0.1195 0.5602 -0.1610
15 N :g500 -0.0132 0.3584 0.5602 -0.1610
16 N :g500 -0.0737 0.0000 0.9594 -0.3447
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7005 -0.2494 0.1004 -0.6728 0.0000 0.1216 -0.6473
2 N :py -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106
3 N :py -0.0723 -2.9390 -3.2873 7.9761 -0.0000 -2.7667 -8.4588
4 N :py -0.0905 1.0574 0.4559 -0.6661 -0.0000 0.2419 0.7294
5 N :dyz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408
6 N :dyz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857
7 N :dyz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992
8 N :fxxy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698
9 N :fyyy -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698
10 N :fyzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892
11 N :fxxy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944
12 N :fyyy -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944
13 N :fyzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000
14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145
15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145
16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363
Orbital 8 9 10 11
1 N :py -0.3135 -0.0000 -0.2258 1.4571
2 N :py -0.9921 0.0000 -0.0385 -1.0069
3 N :py 0.6567 0.0000 3.0117 -0.6304
4 N :py 0.1010 0.0000 -0.1581 -0.3351
5 N :dyz -0.0509 0.0000 1.5206 -0.0047
6 N :dyz 0.2973 -0.0000 -6.9956 1.8506
7 N :dyz -0.7748 0.0000 0.9354 -0.4912
8 N :fxxy 0.0059 -0.0797 0.0040 0.0372
9 N :fyyy 0.0059 0.0266 0.0040 0.0372
10 N :fyzz -0.0736 0.0000 0.0344 -0.4736
11 N :fxxy -0.2895 0.0949 -0.3370 -0.1360
12 N :fyyy -0.2895 -0.0316 -0.3370 -0.1360
13 N :fyzz 0.8802 -0.0000 -0.7232 0.6182
14 N :g500 -0.0132 0.3584 0.5602 -0.1610
15 N :g500 -0.0132 -0.1195 0.5602 -0.1610
16 N :g500 -0.0737 0.0000 0.9594 -0.3447
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1618 -0.3158 -0.2163 -0.0000 1.2770 1.5284 1.7780
2 N :dxy -0.7087 2.0869 1.5729 0.0000 -5.4258 -6.1021 -6.5500
3 N :dxy 0.6252 -0.4927 -0.2774 0.0000 0.4461 0.4305 0.4291
4 N :fxyz -0.0049 0.0255 -0.0727 -0.0000 -0.3521 0.6799 -0.2982
5 N :fxyz 0.0017 -0.3331 0.6375 0.0000 0.1185 -0.4211 0.1768
6 N :g500 0.0679 -0.1570 -0.0970 -0.1894 0.5062 0.5857 0.7628
7 N :g500 0.0679 -0.1570 -0.0970 0.1894 0.5062 0.5857 0.7628
8 N :g500 0.0726 -0.1698 -0.1004 -0.0000 0.8000 0.8010 0.2849
Orbital 8
1 N :dxy -1.8693
2 N :dxy 12.2286
3 N :dxy -0.6078
4 N :fxyz -0.0555
5 N :fxyz 0.0370
6 N :g500 -1.3812
7 N :g500 -1.3812
8 N :g500 -1.3369
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7096 -0.0029 0.0272 0.0959 -0.0355 -0.0000 -0.1521
2 N :s 0.0106 0.5781 0.3136 0.2543 0.1961 -0.0000 -0.7447
3 N :s 0.0011 0.0058 0.4266 -1.9409 -1.3221 0.0000 3.6925
4 N :s 0.0008 0.0341 11.3642 -11.3005 -29.9149 0.0000 17.8171
5 N :s -0.0043 -0.0237 16.3674 44.0224 -14.8073 -0.0000 -35.3272
6 N :pz -0.0080 0.3804 0.1211 -0.1282 0.0899 -0.0000 -0.4922
7 N :pz 0.0044 -0.0019 0.5141 -0.5939 -1.2980 0.0000 1.3107
8 N :pz -0.0024 -0.0575 -10.4896 7.3328 26.6407 -0.0000 -17.0729
9 N :pz 0.0020 0.0041 -5.8787 -9.8680 5.2771 0.0000 6.9186
10 N :dxx -0.0008 0.0017 -0.0067 -0.0397 0.0155 -0.0677 0.0699
11 N :dyy -0.0008 0.0017 -0.0067 -0.0397 0.0155 0.0677 0.0699
12 N :dzz -0.0001 0.0007 -0.0302 -0.0151 0.0604 -0.0000 -0.0054
13 N :dxx -0.0003 0.0016 -0.0522 -0.0600 0.1287 0.2835 0.0989
14 N :dyy -0.0003 0.0016 -0.0522 -0.0600 0.1287 -0.2835 0.0989
15 N :dzz -0.0017 0.0037 0.6548 -0.6750 -1.6832 0.0000 1.4899
16 N :dxx 0.0002 0.0117 0.0808 -2.2215 -0.5307 -0.7668 3.4071
17 N :dyy 0.0002 0.0117 0.0808 -2.2215 -0.5307 0.7668 3.4071
18 N :dzz 0.0007 0.0070 1.6342 -2.7438 -4.5640 0.0000 4.2398
19 N :fxxz 0.0000 0.0007 0.0187 -0.0177 -0.0459 -0.0034 0.0424
20 N :fyyz 0.0000 0.0007 0.0187 -0.0177 -0.0459 0.0034 0.0424
21 N :fzzz -0.0000 -0.0001 -0.0174 0.0120 0.0432 -0.0000 -0.0282
22 N :fxxz 0.0006 0.0046 0.5061 -0.4641 -1.2786 0.1319 1.0664
23 N :fyyz 0.0006 0.0046 0.5061 -0.4641 -1.2786 -0.1319 1.0664
24 N :fzzz 0.0006 0.0037 0.3534 -0.3762 -0.8917 0.0000 0.8522
25 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 -0.0268 0.0261
26 N :g500 -0.0002 0.0006 -0.0037 -0.0298 0.0061 -0.0000 0.0522
27 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 -0.0457 0.0098
28 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 0.0268 0.0261
29 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 0.0457 0.0098
30 N :g500 0.0001 0.0000 -0.0136 0.0012 0.0299 -0.0000 -0.0114
Orbital 8 9 10 11 12
1 N :s 0.1909 -0.1158 -0.0000 0.3441 -0.0115
2 N :s 1.3052 -0.4053 -0.0000 0.6078 -0.1118
3 N :s -0.7540 6.7227 -0.0000 -7.1410 3.3644
4 N :s 37.8951 44.4021 -0.0000 33.3218 -5.7671
5 N :s 27.0824 -13.0833 0.0000 29.8422 5.5304
6 N :pz -0.3848 1.0494 -0.0000 0.5338 -0.0665
7 N :pz 1.2491 3.9371 -0.0000 -0.1140 0.2193
8 N :pz -31.7416 -52.2830 0.0000 -16.0146 -3.2347
9 N :pz -6.9374 0.8131 -0.0000 -6.5540 -1.2611
10 N :dxx -0.0516 0.0558 0.0923 -0.1846 -0.0137
11 N :dyy -0.0516 0.0558 -0.0923 -0.1846 -0.0137
12 N :dzz -0.1295 -0.0527 0.0000 -0.1497 0.0578
13 N :dxx -0.2568 -0.0247 -0.5799 -0.6516 0.2736
14 N :dyy -0.2568 -0.0247 0.5799 -0.6516 0.2736
15 N :dzz 1.5992 4.0790 -0.0000 0.0196 0.3412
16 N :dxx -1.0823 3.4554 0.7664 -2.9505 -0.2218
17 N :dyy -1.0823 3.4554 -0.7664 -2.9505 -0.2218
18 N :dzz 3.6486 7.9678 -0.0000 0.1720 0.4379
19 N :fxxz 0.0459 0.1153 0.0059 0.0097 0.0022
20 N :fyyz 0.0459 0.1153 -0.0059 0.0097 0.0022
21 N :fzzz -0.0493 -0.0867 0.0000 -0.0402 0.0340
22 N :fxxz 1.3238 3.2775 -0.6678 0.1501 1.3752
23 N :fyyz 1.3238 3.2775 0.6678 0.1501 1.3752
24 N :fzzz 0.8892 2.4749 -0.0000 -0.0569 0.1994
25 N :g500 -0.0218 0.0262 0.0448 -0.0699 -0.0015
26 N :g500 -0.0436 0.0524 0.0000 -0.1397 -0.0031
27 N :g500 -0.0908 -0.0427 0.1171 -0.1358 -0.0264
28 N :g500 -0.0218 0.0262 -0.0448 -0.0699 -0.0015
29 N :g500 -0.0908 -0.0427 -0.1171 -0.1358 -0.0264
30 N :g500 -0.0455 -0.0426 0.0000 -0.0494 0.0461
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854
2 N :px 0.2627 -0.7409 -0.3407 -4.5848 1.8363 -0.0000 3.9636
3 N :px -0.7775 2.3310 8.0027 26.2969 -0.3317 0.0000 -23.7917
4 N :px 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613
5 N :dxz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091
6 N :dxz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309
7 N :dxz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 -0.0000 3.7536
8 N :fxxx 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085
9 N :fxyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085
10 N :fxzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255
11 N :fxxx 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318
12 N :fxyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318
13 N :fxzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 -0.0000 1.3279
14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071
15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071
16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695
Orbital 8 9 10
1 N :px -0.8240 -1.9368 -0.0000
2 N :px -2.2135 -1.3068 -0.0000
3 N :px 0.6920 1.1317 0.0000
4 N :px -1.0200 -0.0649 0.0000
5 N :dxz 0.3462 -0.3428 0.0000
6 N :dxz 1.4312 4.0987 -0.0000
7 N :dxz 2.3096 1.0942 -0.0000
8 N :fxxx -0.0528 0.0160 -0.0988
9 N :fxyy -0.0528 0.0160 0.2963
10 N :fxzz -0.1253 -0.3856 0.0000
11 N :fxxx -0.5560 -0.3115 0.1299
12 N :fxyy -0.5560 -0.3115 -0.3897
13 N :fxzz -1.9013 -1.1842 -0.0000
14 N :g500 0.1837 -0.4126 -0.1674
15 N :g500 0.1837 -0.4126 0.5023
16 N :g500 0.2717 0.1704 0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854
2 N :py 0.2627 -0.7409 -0.3407 -4.5848 1.8363 0.0000 3.9636
3 N :py -0.7775 2.3310 8.0027 26.2969 -0.3317 -0.0000 -23.7917
4 N :py 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613
5 N :dyz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091
6 N :dyz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309
7 N :dyz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 0.0000 3.7536
8 N :fxxy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085
9 N :fyyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085
10 N :fyzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255
11 N :fxxy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318
12 N :fyyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318
13 N :fyzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 0.0000 1.3279
14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071
15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071
16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695
Orbital 8 9 10
1 N :py -0.8240 -1.9368 -0.0000
2 N :py -2.2135 -1.3068 -0.0000
3 N :py 0.6920 1.1317 0.0000
4 N :py -1.0200 -0.0649 -0.0000
5 N :dyz 0.3462 -0.3428 0.0000
6 N :dyz 1.4312 4.0987 -0.0000
7 N :dyz 2.3096 1.0942 -0.0000
8 N :fxxy -0.0528 0.0160 0.2963
9 N :fyyy -0.0528 0.0160 -0.0988
10 N :fyzz -0.1253 -0.3856 0.0000
11 N :fxxy -0.5560 -0.3115 -0.3897
12 N :fyyy -0.5560 -0.3115 0.1299
13 N :fyzz -1.9013 -1.1842 -0.0000
14 N :g500 0.1837 -0.4126 0.5023
15 N :g500 0.1837 -0.4126 -0.1674
16 N :g500 0.2717 0.1704 0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy -0.1353 -0.1847 -0.0029 0.0000 -0.6721 0.4334 -0.5769
2 N :dxy 0.5668 1.1602 1.1551 -0.0000 1.7689 1.5313 2.2764
3 N :dxy -1.5339 -1.5327 0.6562 0.0000 -1.0300 -0.1854 -0.4545
4 N :fxyz -0.0067 -0.0120 0.0246 0.0000 -0.1205 -0.1067 1.2582
5 N :fxyz 0.2642 1.3356 -1.6402 -0.0000 1.4654 0.5985 0.7115
6 N :g500 -0.0535 -0.0896 0.0178 0.2228 -0.1967 -0.2725 -0.2802
7 N :g500 -0.0535 -0.0896 0.0178 -0.2228 -0.1967 -0.2725 -0.2802
8 N :g500 -0.0915 -0.2344 0.1212 0.0000 -1.0214 -0.4087 -1.1147
Orbital 8
1 N :dxy -4.1219
2 N :dxy 20.8180
3 N :dxy -0.9542
4 N :fxyz -0.1224
5 N :fxyz -1.2944
6 N :g500 -2.1405
7 N :g500 -2.1405
8 N :g500 -1.7176
Total CPU time used in SIRIUS : 0.76 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Wed Jan 22 23:30:35 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5953
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5714
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.0590953969815757
Iter. 1: Coupled cluster CC2 energy : -109.0590258731767648
Iter. 2: Coupled cluster CC2 energy : -109.0611216605834386
Iter. 3: Coupled cluster CC2 energy : -109.0613536243449886
Iter. 4: Coupled cluster CC2 energy : -109.0613163193121835
Iter. 5: Coupled cluster CC2 energy : -109.0613147183764511
Iter. 6: Coupled cluster CC2 energy : -109.0613158058833676
Iter. 7: Coupled cluster CC2 energy : -109.0613157695494237
Iter. 8: Coupled cluster CC2 energy : -109.0613157385131871
Iter. 9: Coupled cluster CC2 energy : -109.0613157407260587
CC2 energy converged to within 0.10D-07 is -109.061315740726
Final 2-norm of the CC vector function: 2.79160123D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7076717503
Total MP2 energy: -109.0590953970
Total CC2 energy: -109.0613157407
+--------------------------------------------+
! 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: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6248204875 17.0022303489
2 0.6699314487 18.2297620457
3 0.7181724138 19.5424654809
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.436495253180055
@@ 1 2 -108.391384291997610
@@ 1 3 -108.343143326926665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5102 %
Double Excitation Contribution : 4.4898 %
||T1||/||T2|| : 4.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.950795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.054838 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.067222 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.056165 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.067222 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.056165 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.046584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1134 %
Double Excitation Contribution : 3.8866 %
||T1||/||T2|| : 4.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.323948 |
| 5 5 | 1 1 | 85 | | 0.879083 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.062861 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.044154 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.055576 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.047716 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.055576 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.047716 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9096 %
Double Excitation Contribution : 5.0904 %
||T1||/||T2|| : 4.3179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.880018 |
| 5 5 | 1 1 | 85 | | 0.366562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.063802 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.046806 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.046806 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.066479 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.053428 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.066479 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.053428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045124
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5714440447 15.5497834541
2 0.6445047902 17.5378674715
3 0.7104068090 19.3311526238
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.489871696052887
@@ 1 2 -108.416810950518979
@@ 1 3 -108.350908931773674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9931 %
Double Excitation Contribution (+/-): 0.3350 % / 0.6719 %
||T1||/||T2|| : 9.9153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.915920 |
| 5 5 | 1 1 | 85 | | -0.334820 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.026126 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.022884 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.026126 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5958 %
Double Excitation Contribution (+/-): 0.4021 % / 1.0021 %
||T1||/||T2|| : 8.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.293033 |
| 1 1 | 2 2 | 29 | | -0.499753 |
| 5 5 | 1 1 | 85 | | 0.795440 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028566 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.026656 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.026656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0758 %
Double Excitation Contribution (+/-): 0.6042 % / 1.3200 %
||T1||/||T2|| : 7.1392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.847143 |
| 5 5 | 1 1 | 85 | | 0.454057 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.032055 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.032055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027743
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5862448139 15.9525328720
2 0.6365789289 17.3221938135
3 0.7450542521 20.2739575111
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.475070926830369
@@ 2 2 -108.424736811855382
@@ 2 3 -108.316261488627532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6775 %
Double Excitation Contribution : 4.3225 %
||T1||/||T2|| : 4.7048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.945344 |
| 6 5 | 2 1 | 67 | | 0.216738 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.066294 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.055144 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046319 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.085064 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.059080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7258 %
Double Excitation Contribution : 4.2742 %
||T1||/||T2|| : 4.7325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.970365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071809 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.063286 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053418 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.045790 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.062663 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8255 %
Double Excitation Contribution : 3.1745 %
||T1||/||T2|| : 5.5228
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 | 31 | | 0.967321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064360 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050070 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.037699 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.044163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035634
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4939152221 13.4401168753
2 0.6257188646 17.0266764324
3 0.7352352865 20.0067698670
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.567400518641648
@@ 2 2 -108.435596876113252
@@ 2 3 -108.326080454179078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0382 %
Double Excitation Contribution (+/-): 0.2462 % / 0.7156 %
||T1||/||T2|| : 10.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.927042 |
| 6 5 | 2 1 | 67 | | 0.346233 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.020403 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.029164 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.024775 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021093 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.020307 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.022196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6674 %
Double Excitation Contribution (+/-): 0.3877 % / 0.9449 %
||T1||/||T2|| : 8.6048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.972312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.023749 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.023556 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.031228 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026386 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.031314 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9380 %
Double Excitation Contribution (+/-): 0.3173 % / 0.7447 %
||T1||/||T2|| : 9.6521
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 | 31 | | 0.959432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024609 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020610
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5862448139 15.9525328720
2 0.6365789289 17.3221938135
3 0.7450542521 20.2739575111
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.475070926830355
@@ 3 2 -108.424736811855581
@@ 3 3 -108.316261488627518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6775 %
Double Excitation Contribution : 4.3225 %
||T1||/||T2|| : 4.7048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.945344 |
| 7 5 | 2 1 | 67 | | 0.216738 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.085064 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.059080 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046319 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.066294 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.055144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7258 %
Double Excitation Contribution : 4.2742 %
||T1||/||T2|| : 4.7325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.970365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071809 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.062663 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053419 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.045790 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.063286 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8255 %
Double Excitation Contribution : 3.1745 %
||T1||/||T2|| : 5.5228
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 | 39 | | 0.967321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050070 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064360 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.037699 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.044163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035634
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4939152221 13.4401168753
2 0.6257188646 17.0266764324
3 0.7352352865 20.0067698670
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.567400518641634
@@ 3 2 -108.435596876113422
@@ 3 3 -108.326080454179063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0382 %
Double Excitation Contribution (+/-): 0.2462 % / 0.7156 %
||T1||/||T2|| : 10.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.927042 |
| 7 5 | 2 1 | 67 | | 0.346233 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.020307 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.022196 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021093 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.029164 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.024775 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.020403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6674 %
Double Excitation Contribution (+/-): 0.3877 % / 0.9449 %
||T1||/||T2|| : 8.6048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.972312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.023749 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.023556 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.031314 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026109 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.031228 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9380 %
Double Excitation Contribution (+/-): 0.3173 % / 0.7447 %
||T1||/||T2|| : 9.6521
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 | 39 | | 0.959432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024520 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020610
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7761875659 21.1211380735
2 0.7806996730 21.2439187537
3 0.9949536765 27.0740667612
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.285128174869072
@@ 4 2 -108.280616067757450
@@ 4 3 -108.066362064268986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9813 %
Double Excitation Contribution : 3.0187 %
||T1||/||T2|| : 5.6680
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 | 32 | | 0.692750 |
| 3 2 | 1 1 | 17 | | 0.692750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043284 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040780 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040780 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.034749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0712 %
Double Excitation Contribution : 2.9288 %
||T1||/||T2|| : 5.7571
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 | 32 | | 0.693323 |
| 3 2 | 1 1 | 17 | | -0.693323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.038283 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.038283 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.034394 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038283 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.034394 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9848 %
Double Excitation Contribution : 4.0152 %
||T1||/||T2|| : 4.8893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.977312 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.050348 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | -0.042990 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.059686 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.050927 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.059686 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.050927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040076
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7680462775 20.8996023483
2 0.7816250173 21.2690986540
3 0.9820249429 26.7222580245
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.293269463219843
@@ 4 2 -108.279690723420245
@@ 4 3 -108.079290797845289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0777 %
Double Excitation Contribution (+/-): 0.2562 % / 0.6661 %
||T1||/||T2|| : 10.3648
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 | 32 | | 0.698534 |
| 3 2 | 1 1 | 17 | | 0.698534 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006082 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004953 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004554 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006508 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005840 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004887 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004765 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007757 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006537 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008689 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006024 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004554 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006508 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004887 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005840 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006082 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004953 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.003912 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006305 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007934 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006305 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.003912 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.007008 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008486 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.003977 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004765 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007757 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008689 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006537 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006024 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.007008 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008486 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.003977 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005299 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | -0.003862 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007130 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005101 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017751 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006970 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009982 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.003850 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016490 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005330 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005141 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011309 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010367 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004243 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011848 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.017042 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008700 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009206 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.004225 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008860 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010022 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004243 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011149 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014292 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005321 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006555 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007242 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.009920 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004477 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005275 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005299 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | -0.003862 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.007130 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005101 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016490 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005141 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010367 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005330 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011848 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.017042 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008700 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009206 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017751 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.006970 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009982 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.003850 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.004225 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.008860 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.010022 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004243 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011149 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.014292 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005321 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006555 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007242 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.009920 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004477 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005275 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011309 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004243 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008029 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.005679 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008029 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.005679 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005475 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005988 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.004487 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.004849 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.004849 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005475 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.005988 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.004487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.003841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9973 %
Double Excitation Contribution (+/-): 0.2677 % / 0.7350 %
||T1||/||T2|| : 9.9363
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 | 32 | | 0.700237 |
| 3 2 | 1 1 | 17 | | -0.700237 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.020621 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8053 %
Double Excitation Contribution (+/-): 0.3213 % / 0.8734 %
||T1||/||T2|| : 9.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.988108 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029491 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.025363 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029491 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.025363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021861
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6128407956 16.6762463490
2 0.6273018293 17.0697510920
3 0.6463318738 17.5875849461
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.448474945110220
@@ 5 2 -108.434013911450620
@@ 5 3 -108.414983866888790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9540 %
Double Excitation Contribution : 4.0460 %
||T1||/||T2|| : 4.8699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.356854 |
| 5 1 | 1 2 | 29 | | 0.869136 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.063653 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064568 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.047133 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.046254 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.047133 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.046254 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.052839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7210 %
Double Excitation Contribution : 2.2790 %
||T1||/||T2|| : 6.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.660269 |
| 6 2 | 2 1 | 58 | | 0.225573 |
| 7 3 | 1 1 | 73 | | -0.660273 |
| 7 3 | 2 1 | 74 | | -0.225574 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.022789 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.024428 |
| 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.014477 |
| 5 2 1 2 | 8 2 1 1 | 8 56 | 6333 | 0.006277 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | -0.019401 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | 6344 | -0.015420 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.013460 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | 0.012420 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | 6362 | 0.008054 |
| 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | 0.011549 |
| 5 2 1 2 | 3 3 1 1 | 3 57 | 6443 | -0.008886 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | 6455 | -0.007159 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.008031 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | 6276 | 0.006487 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.010652 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.012751 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.013328 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | 6303 | -0.009086 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | 6304 | -0.011107 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | 6305 | -0.006131 |
| 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | 0.011208 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | 6440 | 0.009127 |
| 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.008969 |
| 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | 0.007745 |
| 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | -0.007880 |
| 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | -0.009427 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | 8068 | -0.006487 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.012749 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.013327 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | 8095 | 0.009087 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | 8096 | 0.011108 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | 8097 | 0.006131 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.010653 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | 0.019401 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | 8121 | 0.015420 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | 8232 | 0.007159 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.022788 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.024429 |
| 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | 0.014477 |
| 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | -0.011208 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | 8247 | -0.009127 |
| 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | -0.011549 |
| 7 3 3 3 | 13 3 1 1 | 85 72 | 8250 | 0.008886 |
| 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | -0.008969 |
| 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.007745 |
| 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | 0.007881 |
| 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | 0.009427 |
| 1 3 5 3 | 2 2 1 1 | 90 71 | 8140 | -0.006277 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.013460 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | -0.012419 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | 8154 | -0.008054 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.008030 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | 12881 | -0.006547 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | 12885 | -0.006543 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.006454 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | 14234 | 0.012325 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | 14323 | 0.014643 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | -0.009080 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | 12917 | -0.008988 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.013918 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | 12939 | 0.011132 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.030138 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | 14243 | 0.014949 |
| 5 2 2 1 | 1 3 1 2 | 33 18 | 14324 | 0.006103 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.019639 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | 0.013598 |
| 8 2 3 1 | 4 2 1 1 | 64 2 | 13027 | 0.009704 |
| 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.010103 |
| 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.010350 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | 17806 | -0.013297 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | 17807 | -0.006859 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | 17887 | 0.008331 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | -0.006117 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | 19604 | 0.006548 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | 19608 | 0.006543 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | -0.006454 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | -0.013919 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | 19635 | -0.011132 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | 21046 | -0.014643 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.030138 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | 20966 | -0.014949 |
| 8 3 2 1 | 1 3 1 2 | 33 18 | 21047 | -0.006103 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.009080 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | 19648 | -0.008988 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.019639 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | -0.013598 |
| 5 3 3 1 | 24 2 1 1 | 64 2 | 19750 | -0.009704 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | 20930 | -0.012325 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | 22261 | 0.013297 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | 22262 | 0.006859 |
| 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | 0.010349 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | 22342 | -0.008331 |
| 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | 0.010103 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.006117 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | 27191 | -0.006581 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | 27192 | -0.006433 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | 27199 | -0.007284 |
| 6 4 3 1 | 12 8 1 2 | 44 16 | 27210 | 0.007061 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | 27237 | 0.006986 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | 28055 | 0.006581 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | 28056 | 0.006434 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | 28063 | 0.007284 |
| 7 2 2 3 | 11 1 1 1 | 27 32 | 28089 | -0.007061 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | 28101 | -0.006986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197708
Printed all double excitations greater than 0.006039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8872 %
Double Excitation Contribution : 5.1128 %
||T1||/||T2|| : 4.3080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.837021 |
| 5 1 | 1 2 | 29 | | 0.379266 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.057192 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.062852 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.062852 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.057192 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.089780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045223
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5419510494 14.7472382286
2 0.5819521062 15.8357223537
3 0.5885360014 16.0148792563
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.519364691311011
@@ 5 2 -108.479363634522016
@@ 5 3 -108.472779739296186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4739 %
Double Excitation Contribution (+/-): 0.1603 % / 0.3657 %
||T1||/||T2|| : 13.7512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.201843 |
| 6 2 | 1 1 | 57 | | 0.603362 |
| 6 2 | 2 1 | 58 | | 0.292752 |
| 7 3 | 1 1 | 73 | | 0.603377 |
| 7 3 | 2 1 | 74 | | 0.292759 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.003373 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.003018 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005337 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003230 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005337 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003230 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010078 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007417 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008213 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006594 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004671 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003179 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006937 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003407 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003126 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003947 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.008329 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003311 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003276 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007488 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005657 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003931 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003566 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004448 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003126 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003948 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007488 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005657 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003931 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003566 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004448 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.008329 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003311 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003276 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005476 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008214 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006943 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006594 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.003331 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003085 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004014 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003066 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.002991 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004616 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010079 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007417 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004671 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003179 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006938 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003407 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004918 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004019 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.002957 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004918 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004019 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.002957 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002903 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.002911 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.002978 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003150 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005616 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005615 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006193 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005027 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.006193 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005026 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003151 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.003060 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003789 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004495 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006254 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004444 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.003756 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.006063 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003101 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.002979 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003401 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003075 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.003957 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.006061 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003100 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.003958 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005477 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003212 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.002917 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002903 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.002911 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.002978 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.006193 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005026 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003151 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005616 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003150 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.003061 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.006193 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005027 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003789 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004495 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005615 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.006061 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003100 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.003958 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005479 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003211 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004444 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003756 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006063 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003101 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.002979 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003401 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003075 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.003957 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006254 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.002917 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003127 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003127 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005475 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006943 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004616 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.003331 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003085 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004014 |
| 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003067 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.002991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.002901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4546 %
Double Excitation Contribution (+/-): 0.1418 % / 0.4036 %
||T1||/||T2|| : 13.5033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.646322 |
| 6 2 | 2 1 | 58 | | 0.271346 |
| 7 3 | 1 1 | 73 | | -0.646320 |
| 7 3 | 2 1 | 74 | | -0.271338 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011158 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008178 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007737 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.008972 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.005648 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005778 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005558 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003722 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004208 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003696 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.004787 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003613 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003484 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003592 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003277 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003005 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003525 |
| 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003228 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003362 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004285 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003355 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004775 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005248 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005300 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004310 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005970 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004286 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004524 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004878 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003286 |
| 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | -0.003229 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003362 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004285 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005248 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005300 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004310 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005969 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004287 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004525 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.004879 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003356 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004773 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007959 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007736 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.008973 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007287 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004208 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003726 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003695 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.004787 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003613 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003592 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003277 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003005 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003525 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.005647 |
| 7 3 3 3 | 2 2 1 1 | 74 71 | (+) 8124 | 0.003031 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011157 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008179 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003287 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005778 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005558 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003723 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003481 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003145 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003151 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003098 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005329 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006486 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005390 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004325 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004271 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004135 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004780 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004769 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.002983 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005395 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.004542 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003087 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.005871 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003086 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003044 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | -0.003094 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003471 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004017 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003145 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003151 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003097 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004325 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004271 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005328 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006487 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005390 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004136 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004781 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005396 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004542 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003087 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005871 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003086 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003044 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003094 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003471 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004017 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004768 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.002983 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003484 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003195 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003162 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003479 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.003463 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.003353 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003483 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003195 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003162 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003479 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007961 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007286 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.003463 |
| 8 2 1 3 | 6 1 2 1 | 14 32 | (+) 28076 | 0.003031 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003727 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.003353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0933 %
Double Excitation Contribution (+/-): 0.2617 % / 0.6449 %
||T1||/||T2|| : 10.4543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.480758 |
| 5 1 | 1 2 | 29 | | 0.798460 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022995 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019044
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5067450663 13.7892346966
2 0.6777740447 18.4431699370
3 0.7776204484 21.1601287922
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.554570674389282
@@ 6 2 -108.383541696059538
@@ 6 3 -108.283695292278352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0944 %
Double Excitation Contribution : 3.9056 %
||T1||/||T2|| : 4.9603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.933806 |
| 6 1 | 2 2 | 18 | | 0.276625 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.076357 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.058549 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.054469 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.049936 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.043345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7175 %
Double Excitation Contribution : 4.2825 %
||T1||/||T2|| : 4.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.968599 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.055001 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.066131 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.055374 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.066560 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059727 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.057758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4735 %
Double Excitation Contribution : 3.5265 %
||T1||/||T2|| : 5.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.973399 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054472 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.059461 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.039118 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049941 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043487 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037558
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4546325885 12.3711820394
2 0.6723823319 18.2964539691
3 0.7711731172 20.9846879836
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.606683152251350
@@ 6 2 -108.388933408834149
@@ 6 3 -108.290142623558310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0568 %
Double Excitation Contribution (+/-): 0.2605 % / 0.6828 %
||T1||/||T2|| : 10.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.928977 |
| 6 1 | 2 2 | 18 | | 0.344418 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.027808 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.021183 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.023793 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.019802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6970 %
Double Excitation Contribution (+/-): 0.3437 % / 0.9593 %
||T1||/||T2|| : 8.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.975032 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.027147 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.025082 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.032707 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.027422 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.022997 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.032762 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.028776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.3750 % / 0.8451 %
||T1||/||T2|| : 8.9978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.968721 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026895 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.022345 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.024738 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030951 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.025077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5067450663 13.7892346966
2 0.6777740447 18.4431699370
3 0.7776204484 21.1601287922
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.554570674389268
@@ 7 2 -108.383541696059723
@@ 7 3 -108.283695292278324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0944 %
Double Excitation Contribution : 3.9056 %
||T1||/||T2|| : 4.9603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.933806 |
| 7 1 | 2 2 | 18 | | 0.276625 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.058549 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.076357 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.043345 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.049936 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.054469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7175 %
Double Excitation Contribution : 4.2825 %
||T1||/||T2|| : 4.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.968599 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.055374 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059727 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.066560 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.055001 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.066131 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.057758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4735 %
Double Excitation Contribution : 3.5265 %
||T1||/||T2|| : 5.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.973399 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049941 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043487 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.039118 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054472 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061828 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.059461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037558
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4546325885 12.3711820394
2 0.6723823319 18.2964539691
3 0.7711731172 20.9846879836
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.606683152251350
@@ 7 2 -108.388933408834333
@@ 7 3 -108.290142623558310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0568 %
Double Excitation Contribution (+/-): 0.2605 % / 0.6828 %
||T1||/||T2|| : 10.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.928977 |
| 7 1 | 2 2 | 18 | | 0.344418 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.027808 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.019802 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.023793 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.021183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6970 %
Double Excitation Contribution (+/-): 0.3437 % / 0.9593 %
||T1||/||T2|| : 8.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.975032 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.027422 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.022997 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.032762 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.027147 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.025082 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.032707 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.028776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7799 %
Double Excitation Contribution (+/-): 0.3750 % / 0.8451 %
||T1||/||T2|| : 8.9978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.968721 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.024738 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.025077 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026895 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030951 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.022345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6153884079 16.7455704045
2 0.6273011904 17.0697337077
3 0.9913308614 26.9754849483
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.445927332871463
@@ 8 2 -108.434014550313321
@@ 8 3 -108.069984879343338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0243 %
Double Excitation Contribution : 1.9757 %
||T1||/||T2|| : 7.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.654133 |
| 6 3 | 2 1 | 34 | | 0.244695 |
| 7 2 | 1 1 | 17 | | -0.654132 |
| 7 2 | 2 1 | 18 | | -0.244695 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006519 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006398 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007178 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008319 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007023 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008657 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006224 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006678 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.012421 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007023 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006895 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.006895 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.006616 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006406 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008319 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007023 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.006894 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008657 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006224 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006678 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | 0.006616 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006406 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006519 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006399 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007178 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.012421 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007023 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.006895 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006484 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006478 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006430 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013858 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011099 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006020 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012167 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013856 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011102 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006020 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.006688 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008655 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010121 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012166 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.005838 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.005837 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.013085 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.006898 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.013082 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.006896 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.008361 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.005725 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.008359 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.005724 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005929 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006484 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006478 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006430 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006020 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.012167 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012165 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013856 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011103 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.006688 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013858 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011100 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008654 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010121 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006020 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.013082 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.006896 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.005725 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.005837 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013086 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.006899 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.005838 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.008359 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.005724 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.008361 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005930 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006517 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.006231 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006400 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.010413 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007023 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008184 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017791 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008863 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.010451 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007184 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.011865 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.012777 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007180 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.008880 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.010551 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007023 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006024 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012665 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011847 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006896 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010259 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007660 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.005911 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.007777 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.022572 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012965 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006517 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.006231 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006399 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010452 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007023 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006024 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.022570 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012966 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010413 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.011863 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.012776 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007179 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.008881 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.010551 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007023 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008184 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012664 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011848 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006897 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010259 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007660 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.005911 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.007777 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017790 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008864 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.005622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7209 %
Double Excitation Contribution : 2.2791 %
||T1||/||T2|| : 6.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.660272 |
| 6 3 | 2 1 | 34 | | 0.225574 |
| 7 2 | 1 1 | 17 | | 0.660270 |
| 7 2 | 2 1 | 18 | | 0.225573 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011236 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006269 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008700 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006973 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.007035 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.013211 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007257 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.007585 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011236 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006269 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008700 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006973 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.007036 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | 0.007586 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.013211 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.007257 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006547 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006543 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006454 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009083 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008987 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012327 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014643 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013916 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011134 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.030139 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.014950 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.006104 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.019639 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013598 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.009704 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.010351 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.013301 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.006861 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008330 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | 0.010101 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006117 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006547 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006543 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.006454 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012327 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014644 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013916 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011135 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.030139 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.014949 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.006104 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009082 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.008987 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.019639 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.013598 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.009704 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.010351 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013301 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.006862 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.008330 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | 0.010101 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006117 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006579 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.006487 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006434 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.010911 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007061 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008301 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.018621 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011117 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.010346 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009021 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006421 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006229 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.012749 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013327 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007286 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.009087 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.011108 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007127 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013460 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.012419 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006988 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.010652 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008030 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.006131 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008054 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.023569 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.013293 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006579 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.006487 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006434 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010346 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007127 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.023567 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013294 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010911 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.012749 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.013327 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007286 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009087 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011108 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007061 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008301 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.013460 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012419 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006988 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010653 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008031 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.006131 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.008054 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018621 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011117 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.009022 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006421 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197708
Printed all double excitations greater than 0.006039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5838 %
Double Excitation Contribution : 3.4162 %
||T1||/||T2|| : 5.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.236695 |
| 6 3 | 2 1 | 34 | | -0.647393 |
| 7 2 | 1 1 | 17 | | -0.236718 |
| 7 2 | 2 1 | 18 | | 0.647462 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.017257 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010250 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019659 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.013551 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.017256 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010252 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.013550 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019661 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.012422 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | -0.011331 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.011924 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.007660 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.020676 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.012419 |
| 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | -0.011333 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.019446 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010521 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.016531 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.007660 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | -0.017379 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.010735 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012420 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.007660 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.020678 |
| 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.011335 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.019445 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010521 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.012422 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | 0.011333 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.016532 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.011924 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.007661 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.010735 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | 0.017377 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007640 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.016140 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.031879 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008696 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.016321 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.011492 |
| 8 1 1 1 | 3 9 1 2 | 3 36 | 21619 | -0.007654 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.022948 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | 0.009043 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.011583 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.034119 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.018918 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018193 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.029644 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.012127 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.018299 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.018971 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.015345 |
| 7 1 2 1 | 15 8 1 2 | 31 35 | 21591 | -0.008804 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.012134 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.018495 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.013758 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.007975 |
| 6 1 3 1 | 2 9 1 2 | 34 36 | 21650 | 0.007637 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.034283 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.009515 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.026248 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | 0.011949 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007640 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.016319 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.034279 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.009515 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.016138 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.011583 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.026244 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011948 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011492 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.034114 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.018915 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018190 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.029639 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.012126 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.018297 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.018969 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.015343 |
| 7 2 2 2 | 15 13 1 1 | 31 67 | 23383 | 0.008803 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.012133 |
| 7 2 2 2 | 2 14 1 1 | 18 68 | 23426 | 0.007653 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.018493 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | -0.013757 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.007974 |
| 6 2 3 2 | 2 14 1 1 | 34 68 | 23442 | -0.007637 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.031876 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008696 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.022945 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.009042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.007393
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5819530875 15.8357490561
2 0.6154249699 16.7465653070
3 0.9769149481 26.5832079926
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.479362653228463
@@ 8 2 -108.445890770874186
@@ 8 3 -108.084400792647017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4546 %
Double Excitation Contribution (+/-): 0.1418 % / 0.4036 %
||T1||/||T2|| : 13.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.646322 |
| 6 3 | 2 1 | 34 | | 0.271342 |
| 7 2 | 1 1 | 17 | | 0.646319 |
| 7 2 | 2 1 | 18 | | 0.271341 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003363 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003769 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.002974 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003756 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003368 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003105 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004703 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003318 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003226 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003769 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.002974 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003727 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003756 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003368 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.003105 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003226 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003363 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007960 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004703 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007287 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003318 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003031 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003145 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003150 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003097 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006488 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005388 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004324 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004271 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004136 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004781 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005327 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004769 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.002983 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005396 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004542 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003087 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003044 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003094 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003471 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.005869 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003084 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004017 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003145 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003150 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003097 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005327 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004324 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004271 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006487 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005388 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004136 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004781 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.005870 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003084 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005396 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004542 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003087 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003044 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003094 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003471 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004017 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004769 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.002983 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.003229 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003483 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003194 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004285 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003162 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005197 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003476 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008219 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004204 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004868 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003224 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005248 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005301 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004310 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005970 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003480 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004287 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004525 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.004879 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.003463 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005779 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005558 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003354 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003355 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004774 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003482 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.003722 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010674 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005270 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003229 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003483 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003194 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004285 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003162 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007287 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004868 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.003463 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003031 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010674 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005270 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005197 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005248 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005301 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004310 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005970 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003479 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004287 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004525 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.004879 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003476 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005779 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005558 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003354 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003355 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004773 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003482 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.003723 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007960 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008218 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004204 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003223 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2826 %
Double Excitation Contribution (+/-): 0.1767 % / 0.5406 %
||T1||/||T2|| : 11.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.658232 |
| 6 3 | 2 1 | 34 | | 0.246443 |
| 7 2 | 1 1 | 17 | | -0.658230 |
| 7 2 | 2 1 | 18 | | -0.246444 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003692 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | -0.003611 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005273 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003880 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003775 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005161 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.003469 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003804 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005273 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.003469 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004542 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003880 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003775 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003804 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.003693 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.003612 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008210 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.005161 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008084 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004577 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004473 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.007383 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004575 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004474 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.014819 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.007527 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008709 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.009819 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.004663 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006875 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004663 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.005053 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005043 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005152 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005622 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004642 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003531 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | 0.003857 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005151 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.007383 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004575 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.004474 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.014819 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007526 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004577 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004473 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.009819 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006874 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.005053 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | -0.003857 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005151 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005622 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004641 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003531 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005150 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005043 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003454 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.003692 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004554 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.005562 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.003609 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.008857 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005435 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004931 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004330 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005744 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.005965 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004562 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006426 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003612 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004468 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.004851 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005305 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003540 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.006368 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005958 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003470 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003748 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005162 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003853 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003912 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.011442 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005547 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003454 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003692 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004554 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008084 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004931 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003540 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011441 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005547 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005562 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005744 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005964 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004562 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006426 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003612 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004468 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004851 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005305 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003609 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006368 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005958 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003470 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003749 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005163 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003854 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.003912 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008210 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008857 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005435 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004331 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8273 %
Double Excitation Contribution (+/-): 0.3352 % / 0.8375 %
||T1||/||T2|| : 9.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.270093 |
| 6 3 | 2 1 | 34 | | 0.637106 |
| 7 2 | 1 1 | 17 | | -0.270097 |
| 7 2 | 2 1 | 18 | | 0.637117 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006730 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007301 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008624 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006493 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006730 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.015936 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007301 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | 0.008073 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006493 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006693 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008624 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006096 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.005525 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.005461 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005164 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.010740 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005227 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009567 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005741 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005424 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005741 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.008397 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006311 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006169 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | -0.010225 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004857 |
| 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | 0.005217 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005338 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005877 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006564 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (+) 9192 | -0.004333 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005227 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.010738 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009569 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005424 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.005526 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.005461 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.008398 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005164 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.005470 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005229 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005338 |
| 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | 0.005217 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.005877 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006563 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (+) 16563 | -0.004333 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006310 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006171 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | -0.010226 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004857 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004662 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007912 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016428 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004621 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.008472 |
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.004923 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | 0.006477 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.011544 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | -0.004488 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.005856 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.011380 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.017286 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.006851 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009819 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007919 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009403 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.015069 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.006271 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.009399 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010652 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009687 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.006252 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.007658 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.006552 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.006159 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.009430 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007024 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015886 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005033 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.013920 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | -0.005895 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004662 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006096 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.008472 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.015884 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005033 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007911 |
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.004923 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | -0.008072 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.005855 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.013921 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | -0.005895 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | 0.006476 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.011380 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.017286 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006850 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009818 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007919 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009403 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.015069 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.006271 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.009399 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010653 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009687 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.006252 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.007659 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.006551 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.006159 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.009431 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007023 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006692 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016427 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004621 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.015938 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.011545 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | -0.004487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.004332
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.0613157407260587
Iter. 1: Coupled cluster CCSD energy : -109.0605794024421868
Iter. 2: Coupled cluster CCSD energy : -109.0658836009510821
Iter. 3: Coupled cluster CCSD energy : -109.0660360648702607
Iter. 4: Coupled cluster CCSD energy : -109.0661073626337156
Iter. 5: Coupled cluster CCSD energy : -109.0661175813182240
Iter. 6: Coupled cluster CCSD energy : -109.0661200094295253
Iter. 7: Coupled cluster CCSD energy : -109.0661204116832153
Iter. 8: Coupled cluster CCSD energy : -109.0661204361068570
Iter. 9: Coupled cluster CCSD energy : -109.0661204269462559
CCSD energy converged to within 0.10D-07 is -109.066120426946
Final 2-norm of the CC vector function: 5.85189072D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7076717503
Total RSTAR energy: -109.0613157407
Total CCSD energy: -109.0661204269
+--------------------------------------------+
! 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: 29805
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 0.6277156729 17.0810123504
2 0.6690204908 18.2049736188
3 0.7248987309 19.7254978806
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.438404754026763
@@ 1 2 -108.397099936170704
@@ 1 3 -108.341221696019403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8685 %
Double Excitation Contribution : 5.1315 %
||T1||/||T2|| : 4.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.950321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058782 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.066704 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.058402 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.066704 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.058402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194801
Printed all double excitations greater than 0.045306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0134 %
Double Excitation Contribution : 4.9866 %
||T1||/||T2|| : 4.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.384304 |
| 5 5 | 1 1 | 85 | | 0.850875 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.067585 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.045298 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.054633 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.049636 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.054633 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.049636 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.045731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3640 %
Double Excitation Contribution : 5.6360 %
||T1||/||T2|| : 4.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.845873 |
| 5 5 | 1 1 | 85 | | 0.426104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.066685 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.047869 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.047869 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.064618 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.054271 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.064618 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.054271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047481
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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 0.5706187350 15.5273256355
2 0.6460000032 17.5785542878
3 0.7185168471 19.5518379864
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.495501691947524
@@ 1 2 -108.420120423706734
@@ 1 3 -108.347603579895505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8711 %
Double Excitation Contribution (+/-): 0.3033 % / 0.8256 %
||T1||/||T2|| : 9.3586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.903706 |
| 5 5 | 1 1 | 85 | | -0.362499 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.027284 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024502 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.027284 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4896 %
Double Excitation Contribution (+/-): 0.2881 % / 1.2223 %
||T1||/||T2|| : 8.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.311876 |
| 1 1 | 2 2 | 29 | | -0.548828 |
| 5 5 | 1 1 | 85 | | 0.753698 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.030833 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025341 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1237 %
Double Excitation Contribution (+/-): 0.4234 % / 1.4529 %
||T1||/||T2|| : 7.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.205211 |
| 1 1 | 2 2 | 29 | | 0.809944 |
| 5 5 | 1 1 | 85 | | 0.497114 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.028708 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.028242 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.028242 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.030626 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.030626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027396
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.5809855762 15.8094217353
2 0.6376060089 17.3501420833
3 0.7407297873 20.1562828371
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.485134850715085
@@ 2 2 -108.428514418027575
@@ 2 3 -108.325390639679071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5665 %
Double Excitation Contribution : 6.4335 %
||T1||/||T2|| : 3.8136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.931976 |
| 6 5 | 2 1 | 67 | | 0.223327 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074315 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.060021 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.054404 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.116463 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.073812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193460
Printed all double excitations greater than 0.050729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0039 %
Double Excitation Contribution : 4.9961 %
||T1||/||T2|| : 4.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.965826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.078444 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.065207 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056768 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.064076 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194940
Printed all double excitations greater than 0.044704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0804 %
Double Excitation Contribution : 3.9196 %
||T1||/||T2|| : 4.9510
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 | 31 | | 0.963741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060142 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.044785 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.040865 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049726 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.042179 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.040370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196041
Printed all double excitations greater than 0.039596
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.4909116028 13.3583842368
2 0.6257773616 17.0282682152
3 0.7301383771 19.8680759066
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.575208824149556
@@ 2 2 -108.440343065389968
@@ 2 3 -108.335982049814902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7835 %
Double Excitation Contribution (+/-): 0.2022 % / 1.0142 %
||T1||/||T2|| : 9.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.923679 |
| 6 5 | 2 1 | 67 | | 0.350650 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.036275 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.029456 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025208 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.023976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5401 %
Double Excitation Contribution (+/-): 0.3076 % / 1.1523 %
||T1||/||T2|| : 8.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.970717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.027177 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.032403 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028201 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.032840 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.027986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.2826 % / 0.9521 %
||T1||/||T2|| : 8.9437
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 | 31 | | 0.959256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022552 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022512 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.5809855762 15.8094217353
2 0.6376060089 17.3501420833
3 0.7407297873 20.1562828371
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.485134850715085
@@ 3 2 -108.428514418027390
@@ 3 3 -108.325390639679057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5665 %
Double Excitation Contribution : 6.4335 %
||T1||/||T2|| : 3.8136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.931976 |
| 7 5 | 2 1 | 67 | | 0.223327 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.116463 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.073812 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.054404 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074315 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.060021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193460
Printed all double excitations greater than 0.050729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0039 %
Double Excitation Contribution : 4.9961 %
||T1||/||T2|| : 4.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.965826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.078444 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.064076 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056782 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.065207 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194940
Printed all double excitations greater than 0.044704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0804 %
Double Excitation Contribution : 3.9196 %
||T1||/||T2|| : 4.9510
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 | 39 | | 0.963741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.044785 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060142 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.040865 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049726 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.042179 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.040370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196041
Printed all double excitations greater than 0.039596
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.4909116028 13.3583842368
2 0.6257773616 17.0282682152
3 0.7301383771 19.8680759066
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.575208824149570
@@ 3 2 -108.440343065389797
@@ 3 3 -108.335982049814874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7835 %
Double Excitation Contribution (+/-): 0.2022 % / 1.0142 %
||T1||/||T2|| : 9.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.923679 |
| 7 5 | 2 1 | 67 | | 0.350650 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.023976 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025208 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.036275 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.029456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5401 %
Double Excitation Contribution (+/-): 0.3076 % / 1.1523 %
||T1||/||T2|| : 8.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.970717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.027177 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.032840 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.027986 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.032403 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.2826 % / 0.9521 %
||T1||/||T2|| : 8.9437
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 | 39 | | 0.959256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022512 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022552 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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 0.7704901443 20.9661033454
2 0.7746294208 21.0787387885
3 0.9828738812 26.7453588110
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.295630282686375
@@ 4 2 -108.291491006192189
@@ 4 3 -108.083246545754434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2025 %
Double Excitation Contribution : 3.7975 %
||T1||/||T2|| : 5.0332
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 | 32 | | 0.689686 |
| 3 2 | 1 1 | 17 | | 0.689686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040788 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196166
Printed all double excitations greater than 0.038974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2377 %
Double Excitation Contribution : 3.7623 %
||T1||/||T2|| : 5.0576
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 | 32 | | 0.690035 |
| 3 2 | 1 1 | 17 | | -0.690035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.008026 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009377 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009377 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.008026 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013213 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012702 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.012010 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011791 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013215 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012699 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011791 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.018950 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.017216 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029210 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.021718 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013215 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011791 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012699 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.012010 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013213 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011791 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012702 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.012593 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.012593 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.012593 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.012593 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.022393 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.011403 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.018950 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029210 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.017216 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.021718 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.022393 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.011403 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009018 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035551 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014456 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.018179 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | 0.008806 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035551 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010649 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.019804 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.009588 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036637 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.018003 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.009589 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022048 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | 8386 | 0.007952 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.031292 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.013303 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.022739 |
| 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | 0.007866 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012164 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.009588 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009018 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035551 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010649 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.019804 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036637 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018003 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.009589 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035551 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014456 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.018179 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | -0.008806 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022048 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | 10066 | -0.007952 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.031292 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.013303 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.022739 |
| 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | 0.007866 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012164 |
| 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | -0.007865 |
| 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | 0.007865 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.008332 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009432 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009459 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.028755 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.022210 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.008332 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008563 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.007909 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009432 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009459 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.028755 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.022210 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008563 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.007909 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010517 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | -0.008706 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010517 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | 0.008706 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.014131 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.012049 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.012449 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.012049 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.012449 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.012049 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.014131 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.012049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.007759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4221 %
Double Excitation Contribution : 12.5779 %
||T1||/||T2|| : 2.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.933099 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.118647 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.203140 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.089353 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.089353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.187000
Printed all double excitations greater than 0.070931
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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 0.7621878767 20.7401871519
2 0.7755488290 21.1037571589
3 0.9776998370 26.6045659070
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.303932550287527
@@ 4 2 -108.290571597969105
@@ 4 3 -108.088420589932113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8853 %
Double Excitation Contribution (+/-): 0.2433 % / 0.8713 %
||T1||/||T2|| : 9.4188
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 | 32 | | 0.697664 |
| 3 2 | 1 1 | 17 | | 0.697664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004439 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004439 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005656 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005648 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006687 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006356 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005833 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004550 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009059 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008412 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013480 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010259 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006687 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005833 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006356 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005656 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005648 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006496 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007065 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006496 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008129 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011406 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005431 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004659 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004550 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009059 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.013480 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008412 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.010259 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.008129 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.011406 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004659 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005431 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006283 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004609 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016551 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007567 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009209 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004669 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015326 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.004646 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005251 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.009396 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009784 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012465 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.019047 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008207 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009036 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004907 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009027 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011248 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011585 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016018 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005209 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006933 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007536 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011512 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004296 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006139 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006283 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004609 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015326 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005251 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009784 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.004646 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012465 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019047 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008207 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009036 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004907 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016551 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007567 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009209 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004669 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009027 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011248 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011585 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016018 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005209 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006933 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007536 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011512 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004296 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006139 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009396 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.004634 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004719 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004670 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014131 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010872 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.004634 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004719 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004670 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.014131 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010872 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005099 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004280 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005099 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004280 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005354 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.007728 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006211 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005260 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005260 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005354 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.007728 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.004223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7958 %
Double Excitation Contribution (+/-): 0.2534 % / 0.9508 %
||T1||/||T2|| : 9.0578
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 | 32 | | 0.699229 |
| 3 2 | 1 1 | 17 | | -0.699229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005946 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004732 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004732 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005840 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005810 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005841 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005809 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005004 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.009647 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008739 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014356 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.011009 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.005841 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005809 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005840 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005810 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.005826 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005654 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.005420 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005654 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008793 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011833 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005684 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004677 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005004 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009647 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014356 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008739 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011009 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.008793 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.011833 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004677 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005684 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006394 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004593 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019122 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007714 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009427 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | -0.004714 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.016667 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.004739 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005066 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010601 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009855 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.004907 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012371 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019269 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007981 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008926 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.004907 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008995 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011232 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011460 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016068 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005165 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.006946 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007470 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011569 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006194 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.004907 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006394 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004593 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016667 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005066 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009855 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.004739 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012371 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019269 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007981 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008926 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004907 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019122 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007714 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009427 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004714 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.008995 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011232 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011460 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016068 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005165 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006946 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007470 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011569 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006194 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010601 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.004601 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004592 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004588 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014098 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.011188 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.004601 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.004592 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004588 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.014098 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011188 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005098 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | 0.004401 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005098 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004401 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006208 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.008475 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.007875 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.004531 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.004926 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.004926 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006208 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008475 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007875 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.004389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5234 %
Double Excitation Contribution (+/-): 0.2652 % / 1.2114 %
||T1||/||T2|| : 8.1685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.986225 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.033920 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.028870 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.033920 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.028870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024303
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6130799232 16.6827533410
2 0.6193239099 16.8526608633
3 0.6495718879 17.6757502149
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.453040503768506
@@ 5 2 -108.446796517024254
@@ 5 3 -108.416548539000672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1777 %
Double Excitation Contribution : 4.8223 %
||T1||/||T2|| : 4.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.445950 |
| 5 1 | 1 2 | 29 | | 0.812074 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062220 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.070203 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.052568 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.049015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5546 %
Double Excitation Contribution : 3.4454 %
||T1||/||T2|| : 5.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.654536 |
| 6 2 | 2 1 | 58 | | 0.229172 |
| 7 3 | 1 1 | 73 | | -0.654536 |
| 7 3 | 2 1 | 74 | | -0.229172 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.052746 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.052746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8997 %
Double Excitation Contribution : 6.1003 %
||T1||/||T2|| : 3.9234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.776143 |
| 1 5 | 2 1 | 90 | | -0.221070 |
| 5 1 | 1 2 | 29 | | 0.468848 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.057499 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.061073 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.061073 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.057499 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.080767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.193804
Printed all double excitations greater than 0.049397
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5346071274 14.5473999439
2 0.5761175593 15.6769562550
3 0.5869625255 15.9720627978
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.531513299589378
@@ 5 2 -108.490002867689768
@@ 5 3 -108.479157901461022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3825 %
Double Excitation Contribution (+/-): 0.1523 % / 0.4651 %
||T1||/||T2|| : 12.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.606555 |
| 6 2 | 2 1 | 58 | | 0.297223 |
| 7 3 | 1 1 | 73 | | 0.606555 |
| 7 3 | 2 1 | 74 | | 0.297223 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.003495 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005244 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003296 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005244 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003296 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009873 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006881 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007474 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005801 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005068 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003747 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006944 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003708 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003156 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003588 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.009260 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003728 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003824 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006086 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005611 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004524 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003509 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004173 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003156 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003588 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006086 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005611 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004524 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003509 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004173 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.009260 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003728 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003824 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005262 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007474 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007203 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005801 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003586 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.003999 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003208 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004871 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009873 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006881 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005068 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003747 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006944 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003708 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005416 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004460 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003581 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005416 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004460 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003581 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003225 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003370 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004117 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007739 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003172 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007739 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003173 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003735 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003771 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007105 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005819 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007105 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005817 |
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003259 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004118 |
| 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003258 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004339 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004345 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005665 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003735 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004538 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004262 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005339 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003940 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.007614 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004313 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003541 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003523 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004012 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004967 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003379 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007613 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004312 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004969 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003379 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005331 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003223 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003562 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003768 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003467 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003225 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003370 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007105 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005817 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004118 |
| 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003258 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003173 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007739 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003172 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003735 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003771 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004117 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004339 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007105 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005819 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004345 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005665 |
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003259 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007739 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003735 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007613 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004312 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003379 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004969 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005332 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003222 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004262 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005339 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003940 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007614 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004313 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003541 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003523 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004012 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004967 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003379 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004538 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003562 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003768 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003467 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003157 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003157 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005262 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007203 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004871 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003586 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.003999 |
| 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.1258 % / 0.5263 %
||T1||/||T2|| : 12.3432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.644447 |
| 6 2 | 2 1 | 58 | | 0.274784 |
| 7 3 | 1 1 | 73 | | -0.644447 |
| 7 3 | 2 1 | 74 | | -0.274784 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010751 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007362 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006621 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009495 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006285 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005912 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006160 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004322 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.003973 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004397 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005287 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003993 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003558 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003700 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003590 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003764 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003914 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003432 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005387 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004684 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.004816 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003780 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006403 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004880 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004243 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004906 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003914 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004684 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004816 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003780 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.006403 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004880 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004243 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.004906 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003432 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005387 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006136 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006621 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009495 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006024 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.003973 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003407 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004397 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005287 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003993 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003700 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003590 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003764 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006285 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010751 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007362 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005912 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006160 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004322 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003558 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003474 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003499 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004085 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007702 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003311 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003673 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007457 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006316 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004331 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004767 |
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003252 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004479 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004535 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006030 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003391 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003423 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004204 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003986 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005304 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004602 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005067 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006264 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004522 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.007559 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004440 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003260 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003320 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004401 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005080 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003492 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003748 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003240 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003474 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003499 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004331 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004767 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007702 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003311 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003423 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004204 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003673 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004085 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.004479 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007457 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006316 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004535 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006030 |
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | 0.003252 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003391 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003260 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005067 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006264 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004522 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007559 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004440 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003320 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004401 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005080 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003492 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003986 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005304 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004602 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003748 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | -0.003240 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003455 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004118 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004022 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005453 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004750 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004930 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003614 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003455 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004118 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004022 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005453 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006136 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006024 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004750 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003407 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004930 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9449 %
Double Excitation Contribution (+/-): 0.2083 % / 0.8468 %
||T1||/||T2|| : 9.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.528792 |
| 5 1 | 1 2 | 29 | | 0.775120 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022091 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020544
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5046722750 13.7328311764
2 0.6776233451 18.4390691932
3 0.7752862012 21.0966106944
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.561448151899370
@@ 6 2 -108.388497081845216
@@ 6 3 -108.290834225713937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8537 %
Double Excitation Contribution : 5.1463 %
||T1||/||T2|| : 4.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.925330 |
| 6 1 | 2 2 | 18 | | 0.282447 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097276 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.047429 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.062468 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.064630 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.052049 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.046481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194786
Printed all double excitations greater than 0.045371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6204 %
Double Excitation Contribution : 5.3796 %
||T1||/||T2|| : 4.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.961508 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.059646 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.068474 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.059992 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.069901 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.051667 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.062782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194546
Printed all double excitations greater than 0.046388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8319 %
Double Excitation Contribution : 4.1681 %
||T1||/||T2|| : 4.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.969240 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042502 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.045721 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.062169 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.044021 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.041319 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.050101 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040832
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4528135995 12.3216848317
2 0.6705866849 18.2475919295
3 0.7688660594 20.9219097482
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.613306827437100
@@ 6 2 -108.395533742023730
@@ 6 3 -108.297254367551119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8866 %
Double Excitation Contribution (+/-): 0.2202 % / 0.8932 %
||T1||/||T2|| : 9.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.925583 |
| 6 1 | 2 2 | 18 | | 0.350366 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033454 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.022155 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.027586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4565 %
Double Excitation Contribution (+/-): 0.2322 % / 1.3113 %
||T1||/||T2|| : 7.9866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.971271 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.029641 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035148 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.029941 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.034792 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.035901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution (+/-): 0.3071 % / 1.0173 %
||T1||/||T2|| : 8.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.970513 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024944 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.025920 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5046722750 13.7328311764
2 0.6776233451 18.4390691932
3 0.7752862012 21.0966106944
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.561448151899384
@@ 7 2 -108.388497081845031
@@ 7 3 -108.290834225713951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8537 %
Double Excitation Contribution : 5.1463 %
||T1||/||T2|| : 4.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.925330 |
| 7 1 | 2 2 | 18 | | 0.282447 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.062468 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097276 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.047429 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.046481 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.052049 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.064630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194786
Printed all double excitations greater than 0.045371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6204 %
Double Excitation Contribution : 5.3796 %
||T1||/||T2|| : 4.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.961508 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.059992 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.051667 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.069901 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.059646 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.068474 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.062782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194546
Printed all double excitations greater than 0.046388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8319 %
Double Excitation Contribution : 4.1681 %
||T1||/||T2|| : 4.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.969240 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042502 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.041319 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.050101 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.044021 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.045721 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053440 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.062169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040832
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4528135995 12.3216848317
2 0.6705866849 18.2475919295
3 0.7688660594 20.9219097482
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.613306827437114
@@ 7 2 -108.395533742023559
@@ 7 3 -108.297254367551162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8866 %
Double Excitation Contribution (+/-): 0.2202 % / 0.8932 %
||T1||/||T2|| : 9.4243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.925583 |
| 7 1 | 2 2 | 18 | | 0.350366 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033454 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.027586 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.022155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4565 %
Double Excitation Contribution (+/-): 0.2322 % / 1.3113 %
||T1||/||T2|| : 7.9866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.971271 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.029941 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.034792 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.029641 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035148 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.035901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution (+/-): 0.3071 % / 1.0173 %
||T1||/||T2|| : 8.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.970513 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024944 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.025920 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6104023282 16.6098922759
2 0.6193239100 16.8526608644
3 0.9864603924 26.8429527468
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.455718098723594
@@ 8 2 -108.446796516982346
@@ 8 3 -108.079660034497238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4963 %
Double Excitation Contribution : 2.5037 %
||T1||/||T2|| : 6.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.651012 |
| 6 3 | 2 1 | 34 | | 0.247477 |
| 7 2 | 1 1 | 17 | | -0.651012 |
| 7 2 | 2 1 | 18 | | -0.247477 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008083 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008094 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011089 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007360 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009366 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009173 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006785 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006810 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.013059 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009366 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007542 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009851 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007286 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.006888 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007156 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007360 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009366 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009851 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007286 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009173 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006785 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006810 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.006888 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007156 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008083 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008094 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011089 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.013059 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009366 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007542 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007128 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006986 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014965 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012581 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007649 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006547 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016063 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.006544 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.008470 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.009463 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014963 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012585 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007648 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.009317 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008753 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.012329 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006798 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016063 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.008469 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006404 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006404 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015986 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009322 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015984 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009320 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010391 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.006925 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010388 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006922 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008217 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006923 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007128 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006986 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007648 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016063 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.006544 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016063 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006547 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.008469 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.009463 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014963 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012585 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.009317 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014965 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012581 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008753 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.012329 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007649 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006798 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.008470 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015984 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009320 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.006925 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006404 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015986 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009322 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006404 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010388 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006922 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010391 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008217 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006923 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008082 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008096 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.007911 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009366 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010456 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014026 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009618 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.007772 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007497 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.010972 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.013661 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011090 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.010098 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.010609 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009366 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007323 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.013031 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.013054 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009852 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010925 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007323 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.008877 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007284 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.020904 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015317 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008082 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008096 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.007772 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009366 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007323 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.020904 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015317 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.007911 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.010972 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.013661 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011090 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.010098 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.010609 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009366 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010456 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.013031 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.013054 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009852 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010925 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007323 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.008877 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007284 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014026 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009618 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.006329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5546 %
Double Excitation Contribution : 3.4454 %
||T1||/||T2|| : 5.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.654536 |
| 6 3 | 2 1 | 34 | | 0.229172 |
| 7 2 | 1 1 | 17 | | 0.654536 |
| 7 2 | 2 1 | 18 | | 0.229172 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052746 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3893 %
Double Excitation Contribution : 4.6107 %
||T1||/||T2|| : 4.5485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.238810 |
| 6 3 | 2 1 | 34 | | -0.641503 |
| 7 2 | 1 1 | 17 | | -0.238832 |
| 7 2 | 2 1 | 18 | | 0.641567 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.045715 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.045711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042945
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5761178422 15.6769639541
2 0.6063374929 16.4992824803
3 0.9713667129 26.4322328335
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.490002584755416
@@ 8 2 -108.459782934043460
@@ 8 3 -108.094753714045751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.1258 % / 0.5263 %
||T1||/||T2|| : 12.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.644444 |
| 6 3 | 2 1 | 34 | | 0.274790 |
| 7 2 | 1 1 | 17 | | 0.644444 |
| 7 2 | 2 1 | 18 | | 0.274790 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003656 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003827 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003860 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004600 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003653 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003395 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003656 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003407 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003827 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003860 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003395 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006136 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004600 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006024 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003653 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003474 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003499 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007458 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006314 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004086 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.003251 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003312 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003421 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.003677 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004329 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004768 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004477 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004536 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006030 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003391 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007702 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004205 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003988 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005303 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004601 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003260 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005067 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006264 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004522 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003320 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004400 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007558 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004439 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005081 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003493 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003747 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.003239 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003474 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003499 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007702 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003312 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004205 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.003677 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004329 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004768 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004477 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007458 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006314 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004536 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006030 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004086 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.003251 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003391 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003421 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007558 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004439 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003493 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003260 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005067 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006264 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004522 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003320 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004400 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005081 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003988 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005303 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004601 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003747 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.003239 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003455 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004117 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003914 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004023 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.004545 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004321 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006685 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004577 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.003749 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003425 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004685 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.004817 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003780 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.006403 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005454 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004880 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004243 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.004906 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004750 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003519 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005913 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006160 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004931 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003431 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005386 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003557 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004322 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003613 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010688 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006157 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003455 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004117 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003914 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004023 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006024 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.003749 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004750 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003519 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010688 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006157 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.004545 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004685 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.004817 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003780 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006403 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005454 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004880 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004243 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.004906 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004321 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005913 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006160 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004931 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003431 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005386 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003557 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004322 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003613 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006136 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006685 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004577 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003425 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9710 %
Double Excitation Contribution (+/-): 0.1557 % / 0.8733 %
||T1||/||T2|| : 9.8073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.654968 |
| 6 3 | 2 1 | 34 | | 0.251673 |
| 7 2 | 1 1 | 17 | | -0.654968 |
| 7 2 | 2 1 | 18 | | -0.251673 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.026813 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.026813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4751 %
Double Excitation Contribution (+/-): 0.2778 % / 1.2471 %
||T1||/||T2|| : 8.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.274274 |
| 6 3 | 2 1 | 34 | | 0.632020 |
| 7 2 | 1 1 | 17 | | -0.274270 |
| 7 2 | 2 1 | 18 | | 0.632010 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.025269 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.025269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024697
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.0661204269462559
Iter. 1: Coupled cluster CC3 energy : -109.0792681057026385
Iter. 2: Coupled cluster CC3 energy : -109.0790882047182180
Iter. 3: Coupled cluster CC3 energy : -109.0793683742828506
Iter. 4: Coupled cluster CC3 energy : -109.0793700125318111
Iter. 5: Coupled cluster CC3 energy : -109.0793697763121912
Iter. 6: Coupled cluster CC3 energy : -109.0793698853730262
Iter. 7: Coupled cluster CC3 energy : -109.0793700614554353
Iter. 8: Coupled cluster CC3 energy : -109.0793700567080435
CC3 energy converged to within 0.10D-07 is -109.079370056708
Final 2-norm of the CC vector function: 8.64035128D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7076717503
Total RSTAR energy: -109.0661204269
Total CC3 energy: -109.0793700567
+--------------------------------------------+
! 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: 29805
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= 0.724899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6243159050 16.9884999603
2 0.6671237478 18.1533606177
3 0.7219138555 19.6442752872
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.455054151672329
@@ 1 2 -108.412246308880199
@@ 1 3 -108.357456201255474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3380 %
Double Excitation Contribution : 6.6620 %
||T1||/||T2|| : 3.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.942935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072554 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.079037 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065576 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.079037 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.193223
Printed all double excitations greater than 0.051622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7561 %
Double Excitation Contribution : 6.2439 %
||T1||/||T2|| : 3.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.387215 |
| 5 5 | 1 1 | 85 | | 0.842742 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.078263 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051786 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065632 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056306 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065632 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056306 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.193655
Printed all double excitations greater than 0.049976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5339 %
Double Excitation Contribution : 7.4661 %
||T1||/||T2|| : 3.5205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.836172 |
| 5 5 | 1 1 | 85 | | 0.426236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.080862 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060323 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060323 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076021 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.060655 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076021 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.060655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054648
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= 0.721914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624312 16.988396
2 0.667122 18.153320
3 0.721911 19.644194
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.357459170337250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3380 %
Double Excitation Contribution : 6.6620 %
||T1||/||T2|| : 3.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.942934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072554 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.079038 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065576 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.079038 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.193223
Printed all double excitations greater than 0.051622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7561 %
Double Excitation Contribution : 6.2439 %
||T1||/||T2|| : 3.8750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.387196 |
| 5 5 | 1 1 | 85 | | 0.842747 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.078265 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051787 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065632 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056306 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065632 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056306 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.193655
Printed all double excitations greater than 0.049976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5340 %
Double Excitation Contribution : 7.4660 %
||T1||/||T2|| : 3.5205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.836182 |
| 5 5 | 1 1 | 85 | | 0.426217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.080863 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060322 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060322 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076022 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.060655 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076022 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.060655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054648
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= 0.667122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624343 16.989244
2 0.667144 18.153912
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.412226064270442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3718 %
Double Excitation Contribution : 6.6282 %
||T1||/||T2|| : 3.7533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.943130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072189 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.078775 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065456 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.078775 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.193258
Printed all double excitations greater than 0.051491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7834 %
Double Excitation Contribution : 6.2166 %
||T1||/||T2|| : 3.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.387169 |
| 5 5 | 1 1 | 85 | | 0.842924 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.077980 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.051614 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.065400 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.056197 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.065400 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.056197 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.050619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.193684
Printed all double excitations greater than 0.049866
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624366 16.989850
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.455004524317559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3954 %
Double Excitation Contribution : 6.6046 %
||T1||/||T2|| : 3.7604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.943259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071935 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.078593 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.065372 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.078593 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.065372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193283
Printed all double excitations greater than 0.051399
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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= 0.718517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5683684422 15.4660920523
2 0.6445393565 17.5388080670
3 0.7157989470 19.4778801635
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.511001614552796
@@ 1 2 -108.434830700250501
@@ 1 3 -108.363571109721406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5751 %
Double Excitation Contribution (+/-): 0.3950 % / 1.0298 %
||T1||/||T2|| : 8.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.904000 |
| 5 5 | 1 1 | 85 | | -0.358509 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031739 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027229 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031739 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0387 %
Double Excitation Contribution (+/-): 0.3761 % / 1.5852 %
||T1||/||T2|| : 7.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.298523 |
| 1 1 | 2 2 | 29 | | -0.548039 |
| 5 5 | 1 1 | 85 | | 0.756591 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037824 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030673 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4628 %
Double Excitation Contribution (+/-): 0.5720 % / 1.9652 %
||T1||/||T2|| : 6.1978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.198767 |
| 1 1 | 2 2 | 29 | | 0.807633 |
| 5 5 | 1 1 | 85 | | 0.495838 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.034027 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035453 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035453 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036227 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031857
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= 0.715799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568365 15.465985
2 0.644532 17.538611
3 0.715788 19.477595
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.363581590760916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5751 %
Double Excitation Contribution (+/-): 0.3950 % / 1.0299 %
||T1||/||T2|| : 8.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.904011 |
| 5 5 | 1 1 | 85 | | -0.358482 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031740 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027230 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031740 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0387 %
Double Excitation Contribution (+/-): 0.3761 % / 1.5852 %
||T1||/||T2|| : 7.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.298504 |
| 1 1 | 2 2 | 29 | | -0.548011 |
| 5 5 | 1 1 | 85 | | 0.756619 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037825 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030674 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4628 %
Double Excitation Contribution (+/-): 0.5720 % / 1.9652 %
||T1||/||T2|| : 6.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.198748 |
| 1 1 | 2 2 | 29 | | 0.807657 |
| 5 5 | 1 1 | 85 | | 0.495807 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.034027 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035452 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035452 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036227 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031857
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= 0.644532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568391 15.466708
2 0.644546 17.538977
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.434824486037272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5821 %
Double Excitation Contribution (+/-): 0.3926 % / 1.0253 %
||T1||/||T2|| : 8.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.904069 |
| 5 5 | 1 1 | 85 | | -0.358450 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031638 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027184 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031638 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0511 %
Double Excitation Contribution (+/-): 0.3736 % / 1.5753 %
||T1||/||T2|| : 7.0931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.298701 |
| 1 1 | 2 2 | 29 | | -0.547961 |
| 5 5 | 1 1 | 85 | | 0.756664 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.037597 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030534 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027920
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568418 15.467453
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.510951595005409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5891 %
Double Excitation Contribution (+/-): 0.3903 % / 1.0206 %
||T1||/||T2|| : 8.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.904137 |
| 5 5 | 1 1 | 85 | | -0.358380 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031535 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027136 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031535 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023756
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.740730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5790040671 15.7555021301
2 0.6351451985 17.2831800259
3 0.7345491356 19.9880987503
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.500365989568323
@@ 2 2 -108.444224858194488
@@ 2 3 -108.344820921095405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6489 %
Double Excitation Contribution : 8.3511 %
||T1||/||T2|| : 3.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.921788 |
| 6 5 | 2 1 | 67 | | 0.222327 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.090032 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068829 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063770 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.139484 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191467
Printed all double excitations greater than 0.057797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5862 %
Double Excitation Contribution : 6.4138 %
||T1||/||T2|| : 3.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.958628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094866 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050913 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076690 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063567 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074832 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193480
Printed all double excitations greater than 0.050651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0225 %
Double Excitation Contribution : 4.9775 %
||T1||/||T2|| : 4.3693
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 | 31 | | 0.958968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070331 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053954 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048240 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.058398 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050042 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044621
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= 0.734549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579007 15.755576
2 0.635148 17.283247
3 0.734556 19.988282
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.344814176291138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6489 %
Double Excitation Contribution : 8.3511 %
||T1||/||T2|| : 3.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.921787 |
| 6 5 | 2 1 | 67 | | 0.222330 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.090033 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068829 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063769 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.139484 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191467
Printed all double excitations greater than 0.057796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5894 %
Double Excitation Contribution : 6.4106 %
||T1||/||T2|| : 3.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.958645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094830 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050897 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076669 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063556 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074813 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193483
Printed all double excitations greater than 0.050638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0225 %
Double Excitation Contribution : 4.9775 %
||T1||/||T2|| : 4.3693
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 | 31 | | 0.958967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070331 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053954 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048239 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.058398 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050041 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044621
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= 0.635148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579096 15.758002
2 0.635179 17.284107
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.444190776567197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7135 %
Double Excitation Contribution : 8.2865 %
||T1||/||T2|| : 3.3268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.922154 |
| 6 5 | 2 1 | 67 | | 0.222257 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.089486 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068590 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063527 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.138717 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.084087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191534
Printed all double excitations greater than 0.057572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6424 %
Double Excitation Contribution : 6.3576 %
||T1||/||T2|| : 3.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.958916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094137 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.050568 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.076270 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063368 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074446 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.062998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193538
Printed all double excitations greater than 0.050429
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579143 15.759288
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.500226859483348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7458 %
Double Excitation Contribution : 8.2542 %
||T1||/||T2|| : 3.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.922337 |
| 6 5 | 2 1 | 67 | | 0.222224 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.089216 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.068469 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.063409 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.138337 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.083951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057460
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.730138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4905855953 13.3495131205
2 0.6240321881 16.9807796288
3 0.7247874944 19.7224709820
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.588784461446366
@@ 2 2 -108.455337868642943
@@ 2 3 -108.354582562260589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4805 %
Double Excitation Contribution (+/-): 0.2486 % / 1.2709 %
||T1||/||T2|| : 8.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.921940 |
| 6 5 | 2 1 | 67 | | 0.351328 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043579 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033766 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1276 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4733 %
||T1||/||T2|| : 7.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.968232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037947 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031493 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038242 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4098 %
Double Excitation Contribution (+/-): 0.3705 % / 1.2197 %
||T1||/||T2|| : 7.8668
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 | 31 | | 0.958447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026623 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027162 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.026020 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025220
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= 0.724787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490581 13.349376
2 0.624019 16.980430
3 0.724785 19.722397
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.354585291765588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4805 %
Double Excitation Contribution (+/-): 0.2486 % / 1.2709 %
||T1||/||T2|| : 8.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.921940 |
| 6 5 | 2 1 | 67 | | 0.351327 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043579 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033766 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1276 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4733 %
||T1||/||T2|| : 7.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.968234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037947 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031493 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038242 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4099 %
Double Excitation Contribution (+/-): 0.3705 % / 1.2196 %
||T1||/||T2|| : 7.8669
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 | 31 | | 0.958449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026623 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027162 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.026020 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025220
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= 0.624019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490651 13.351291
2 0.624041 16.981012
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.455329319581892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4902 %
Double Excitation Contribution (+/-): 0.2473 % / 1.2626 %
||T1||/||T2|| : 8.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.922026 |
| 6 5 | 2 1 | 67 | | 0.351220 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043344 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033658 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029522 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1428 %
Double Excitation Contribution (+/-): 0.3957 % / 1.4615 %
||T1||/||T2|| : 7.2695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.968334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032858 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037755 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031404 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038054 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027256
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490733 13.353517
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.588637322485084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5015 %
Double Excitation Contribution (+/-): 0.2457 % / 1.2528 %
||T1||/||T2|| : 8.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.922130 |
| 6 5 | 2 1 | 67 | | 0.351091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043073 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033527 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029315 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024483
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.740730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5790040671 15.7555021301
2 0.6351451985 17.2831800259
3 0.7345491356 19.9880987503
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.500365989568309
@@ 3 2 -108.444224858194175
@@ 3 3 -108.344820921095405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6489 %
Double Excitation Contribution : 8.3511 %
||T1||/||T2|| : 3.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.921788 |
| 7 5 | 2 1 | 67 | | 0.222327 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.139484 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084356 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063770 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.090032 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191467
Printed all double excitations greater than 0.057797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5862 %
Double Excitation Contribution : 6.4138 %
||T1||/||T2|| : 3.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.958628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094866 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050913 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074832 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063184 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076690 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193480
Printed all double excitations greater than 0.050651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0225 %
Double Excitation Contribution : 4.9775 %
||T1||/||T2|| : 4.3693
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 | 39 | | 0.958968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053954 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070331 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048240 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.058398 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050042 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044621
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= 0.734549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579007 15.755576
2 0.635148 17.283247
3 0.734556 19.988282
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.344814176291123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6489 %
Double Excitation Contribution : 8.3511 %
||T1||/||T2|| : 3.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.921787 |
| 7 5 | 2 1 | 67 | | 0.222330 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.139484 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084356 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063769 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.090033 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.191467
Printed all double excitations greater than 0.057796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5894 %
Double Excitation Contribution : 6.4106 %
||T1||/||T2|| : 3.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.958645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094830 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050897 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074813 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063173 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076669 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193483
Printed all double excitations greater than 0.050638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0225 %
Double Excitation Contribution : 4.9775 %
||T1||/||T2|| : 4.3693
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 | 39 | | 0.958967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053954 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070331 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048239 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.058398 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050041 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.048818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044621
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= 0.635148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579096 15.758002
2 0.635179 17.284107
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.444190776566899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7135 %
Double Excitation Contribution : 8.2865 %
||T1||/||T2|| : 3.3268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.922154 |
| 7 5 | 2 1 | 67 | | 0.222257 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.138717 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.084087 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063527 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.089486 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191534
Printed all double excitations greater than 0.057572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6424 %
Double Excitation Contribution : 6.3576 %
||T1||/||T2|| : 3.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.958916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.094137 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.050568 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.074446 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.062998 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.076270 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193538
Printed all double excitations greater than 0.050429
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579143 15.759288
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.500226859483348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7458 %
Double Excitation Contribution : 8.2542 %
||T1||/||T2|| : 3.3339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.922337 |
| 7 5 | 2 1 | 67 | | 0.222224 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.138337 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.083951 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.063409 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.089216 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.068469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057460
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.730138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4905855953 13.3495131205
2 0.6240321881 16.9807796288
3 0.7247874944 19.7224709820
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.588784461446366
@@ 3 2 -108.455337868642673
@@ 3 3 -108.354582562260589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4805 %
Double Excitation Contribution (+/-): 0.2486 % / 1.2709 %
||T1||/||T2|| : 8.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.921940 |
| 7 5 | 2 1 | 67 | | 0.351328 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026547 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043579 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1276 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4733 %
||T1||/||T2|| : 7.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.968232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038242 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031114 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037947 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4098 %
Double Excitation Contribution (+/-): 0.3705 % / 1.2197 %
||T1||/||T2|| : 7.8668
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 | 39 | | 0.958447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027162 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026623 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.026020 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025220
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= 0.724787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490581 13.349376
2 0.624019 16.980430
3 0.724785 19.722397
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.354585291765588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4805 %
Double Excitation Contribution (+/-): 0.2486 % / 1.2709 %
||T1||/||T2|| : 8.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.921940 |
| 7 5 | 2 1 | 67 | | 0.351327 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026547 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029703 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043579 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1276 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4733 %
||T1||/||T2|| : 7.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.968234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033120 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038242 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031114 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037947 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4099 %
Double Excitation Contribution (+/-): 0.3705 % / 1.2196 %
||T1||/||T2|| : 7.8669
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 | 39 | | 0.958449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027162 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026623 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.026020 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025220
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= 0.624019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490651 13.351291
2 0.624041 16.981012
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.455329319581637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4902 %
Double Excitation Contribution (+/-): 0.2473 % / 1.2626 %
||T1||/||T2|| : 8.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.922026 |
| 7 5 | 2 1 | 67 | | 0.351220 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026477 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029522 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043344 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1428 %
Double Excitation Contribution (+/-): 0.3957 % / 1.4615 %
||T1||/||T2|| : 7.2695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.968334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032858 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038054 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031029 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037755 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027256
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490733 13.353517
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.588637322485070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5015 %
Double Excitation Contribution (+/-): 0.2457 % / 1.2528 %
||T1||/||T2|| : 8.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.922130 |
| 7 5 | 2 1 | 67 | | 0.351091 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026396 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029315 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043073 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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= 0.982874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7646251074 20.8065075753
2 0.7686556709 20.9161847858
3 0.9466647055 25.7600570185
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.314744949260856
@@ 4 2 -108.310714385818088
@@ 4 3 -108.132705351240816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1531 %
Double Excitation Contribution : 4.8469 %
||T1||/||T2|| : 4.4308
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 | 32 | | 0.685985 |
| 3 2 | 1 1 | 17 | | 0.685985 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047343 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045596 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044965 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045596 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044965 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1279 %
Double Excitation Contribution : 4.8721 %
||T1||/||T2|| : 4.4187
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 | 32 | | 0.686079 |
| 3 2 | 1 1 | 17 | | -0.686079 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009859 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009859 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014304 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013058 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013786 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012830 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014306 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013055 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012830 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020452 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018301 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035820 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025622 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014306 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012830 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013055 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013786 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014304 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012830 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013058 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014113 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014113 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014113 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014113 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027674 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013634 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020452 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035820 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018301 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025622 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027674 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013634 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009544 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042621 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015400 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.020054 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042621 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011426 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.022073 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010647 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.044144 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022254 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010647 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.024003 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.037143 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014872 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024934 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012807 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010647 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009544 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042621 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011426 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.022073 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044144 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022254 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010647 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042621 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015400 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.020054 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.024003 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.037143 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014872 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024934 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012807 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.010020 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009917 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009990 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.036046 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026684 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.010020 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009112 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009917 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009990 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.036046 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026684 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009112 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.011007 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.011007 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016426 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013262 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014168 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013262 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014168 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013262 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016426 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.008829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7331 %
Double Excitation Contribution : 74.2669 %
||T1||/||T2|| : 0.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.504803 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.399444 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.613076 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.247258 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.247258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.101456
Printed all double excitations greater than 0.172356
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= 0.946665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.764693 20.808343
2 0.768724 20.918049
3 0.947397 25.779984
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= 0.947397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.764692 20.808320
2 0.768723 20.918026
3 0.947383 25.779591
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.131987499348725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1685 %
Double Excitation Contribution : 4.8315 %
||T1||/||T2|| : 4.4382
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 | 32 | | 0.686040 |
| 3 2 | 1 1 | 17 | | 0.686040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047241 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045493 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044840 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045493 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044840 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.043961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1441 %
Double Excitation Contribution : 4.8559 %
||T1||/||T2|| : 4.4264
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 | 32 | | 0.686137 |
| 3 2 | 1 1 | 17 | | -0.686137 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009856 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009856 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014294 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013058 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013763 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012817 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014296 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013055 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012817 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020436 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018292 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035694 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025562 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014296 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012817 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013055 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013763 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014294 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012817 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013058 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014095 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014095 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014095 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014095 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027603 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013612 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020436 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035694 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018292 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025562 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027603 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013612 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009544 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042519 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015392 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.020040 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042519 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011419 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.022054 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010634 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.044019 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022190 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010634 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.023985 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.037047 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014850 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024909 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012804 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010634 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009544 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042519 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011419 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.022054 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044019 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022190 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010634 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042519 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015392 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.020040 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.023985 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.037047 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014850 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024909 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012804 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.010008 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009912 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009985 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.035938 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026630 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.010008 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009107 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009912 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009985 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.035938 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026630 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009107 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.011002 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.011002 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016407 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013255 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014155 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013255 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014155 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013255 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016407 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195084
Printed all double excitations greater than 0.008814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4123 %
Double Excitation Contribution : 73.5877 %
||T1||/||T2|| : 0.5991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.511491 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.397589 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.609612 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.246249 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.246249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.102786
Printed all double excitations greater than 0.171567
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= 0.768723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765013 20.817055
2 0.769049 20.926885
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= 0.769049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765012 20.817046
2 0.769049 20.926876
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 -108.310321491300883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2388 %
Double Excitation Contribution : 4.7612 %
||T1||/||T2|| : 4.4725
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 | 32 | | 0.686290 |
| 3 2 | 1 1 | 17 | | 0.686290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046800 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045055 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044277 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045055 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044277 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2185 %
Double Excitation Contribution : 4.7815 %
||T1||/||T2|| : 4.4625
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 | 32 | | 0.686405 |
| 3 2 | 1 1 | 17 | | -0.686405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009828 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009828 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014247 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.013050 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013666 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012762 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014249 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.013047 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012762 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020370 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.018252 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035148 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.025285 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014249 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012762 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.013047 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013666 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014247 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012762 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.013050 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.014024 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.014024 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.014024 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014024 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027257 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.013495 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020370 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035148 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.018252 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.025285 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.027257 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.013495 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009526 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042085 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015346 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.019966 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042085 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011384 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.021969 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010573 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.043465 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.021905 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010573 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.023897 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.036624 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.014763 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.024799 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012783 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010573 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009526 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042085 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011384 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | -0.021969 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.043465 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.021905 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010573 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042085 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015346 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | -0.019966 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.023897 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.036624 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.014763 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.024799 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012783 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.009917 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.009899 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009968 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.035361 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.026320 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.009917 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.009091 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.009899 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009968 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.035361 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.026320 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.009091 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010974 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010974 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.016301 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013215 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.014079 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013215 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.014079 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013215 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.016301 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.008747
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765017 20.817161
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.314353433714501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2388 %
Double Excitation Contribution : 4.7612 %
||T1||/||T2|| : 4.4725
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 | 32 | | 0.686290 |
| 3 2 | 1 1 | 17 | | 0.686290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046800 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045055 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.044277 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045055 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.044277 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043640
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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= 0.977700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7568180430 20.5940665456
2 0.7697606245 20.9462521027
3 0.9758104325 26.5531525959
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.322552013691407
@@ 4 2 -108.309609432219361
@@ 4 3 -108.103559624169364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.3213 % / 1.1364 %
||T1||/||T2|| : 8.2220
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 | 32 | | 0.696608 |
| 3 2 | 1 1 | 17 | | 0.696608 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006184 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005781 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007275 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006558 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006386 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009822 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008978 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016446 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012040 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007275 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006386 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006558 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006184 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005781 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007415 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008193 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007415 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010339 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014109 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006648 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005801 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009822 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016446 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008978 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012040 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010339 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014109 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005801 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006648 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006727 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004882 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020081 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008082 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010188 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018599 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005076 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005629 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010573 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010882 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.015262 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022974 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010378 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011107 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005475 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009935 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012258 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014218 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018972 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006033 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007746 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008416 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012633 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006485 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006727 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004882 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018599 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005629 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010882 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005076 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015262 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022974 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010378 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011107 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005475 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020081 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008082 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010188 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009935 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012258 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014218 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018972 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006033 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007746 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008416 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012633 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006485 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010573 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005581 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004988 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004960 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017488 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012944 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005581 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004988 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004960 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017488 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012944 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005357 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005357 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006176 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008925 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006890 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005042 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004950 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005763 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005042 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005763 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004950 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006176 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008925 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.004829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4220 %
Double Excitation Contribution (+/-): 0.3369 % / 1.2411 %
||T1||/||T2|| : 7.8976
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 | 32 | | 0.697938 |
| 3 2 | 1 1 | 17 | | -0.697938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006160 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005032 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005032 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006362 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005925 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006363 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005923 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005554 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010448 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009336 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017624 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012910 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006363 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005923 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006362 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005925 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.007039 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006076 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006081 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006075 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011190 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014786 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006995 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005876 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005554 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010448 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017624 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009336 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012910 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011190 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014786 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005876 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006995 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006843 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022521 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008258 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010450 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020126 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005178 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005446 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011931 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010970 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005519 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015306 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023283 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010218 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011087 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005519 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009944 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012270 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.014194 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.019101 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006011 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007760 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008385 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012717 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006539 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005519 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006843 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020126 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005446 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010970 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005178 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015306 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023283 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010218 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011087 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005519 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022521 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008258 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010450 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009944 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012270 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014194 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019101 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006011 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007760 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008385 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012717 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006539 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011931 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005658 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017773 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013450 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005658 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017773 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013450 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005411 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005411 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007172 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009731 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008674 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005431 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005431 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007172 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009731 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.005025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1163 %
Double Excitation Contribution (+/-): 0.3529 % / 1.5308 %
||T1||/||T2|| : 7.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.984226 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.029117 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.039181 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.031962 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.039181 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.031962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027450
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= 0.975810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.756817 20.594042
2 0.769760 20.946227
3 0.975807 26.553059
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.103563051385578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.3213 % / 1.1364 %
||T1||/||T2|| : 8.2220
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 | 32 | | 0.696608 |
| 3 2 | 1 1 | 17 | | 0.696608 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006184 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005781 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007275 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006558 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006386 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009822 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008978 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016446 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012040 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007275 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006386 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006558 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006184 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005781 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007415 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008193 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007415 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010339 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014109 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006648 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005801 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009822 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016446 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008978 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012040 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010339 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014109 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005801 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006648 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006727 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004882 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020081 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008082 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010188 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018599 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005076 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005629 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010573 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010882 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.015262 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022974 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010378 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011107 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005475 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009935 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012258 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014218 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018972 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006033 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007746 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008416 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012633 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006485 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006727 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004882 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018599 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005629 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010882 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005076 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015262 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022974 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010378 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011107 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005475 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020081 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008082 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010188 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009935 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012258 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014218 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018972 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006033 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007746 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008416 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012633 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006485 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010573 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005581 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004988 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004960 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017488 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012944 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005581 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004988 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004960 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017488 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012944 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005357 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005357 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006176 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008925 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006890 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005042 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004950 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005763 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005042 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005763 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004950 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006176 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008925 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.004829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4220 %
Double Excitation Contribution (+/-): 0.3369 % / 1.2411 %
||T1||/||T2|| : 7.8976
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 | 32 | | 0.697938 |
| 3 2 | 1 1 | 17 | | -0.697938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006160 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005032 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005032 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006362 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005925 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006363 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005923 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005554 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010448 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009336 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017624 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012910 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006363 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005923 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006362 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005925 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.007039 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006076 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006081 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006075 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011190 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014786 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006995 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005876 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005554 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010448 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017624 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009336 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012910 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011190 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014786 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005876 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006995 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006843 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022521 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008258 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010450 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020126 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005178 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005446 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011931 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010970 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005519 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015306 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.023283 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010218 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011087 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005519 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009944 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012270 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.014194 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.019101 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006011 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007760 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008385 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012717 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006539 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005519 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006843 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020126 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005446 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010970 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005178 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015306 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.023283 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010218 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011087 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005519 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022521 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008258 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010450 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009944 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012270 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014194 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019101 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006011 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007760 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008385 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012717 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006539 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011931 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005658 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017773 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013450 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005658 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017773 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013450 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005411 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005411 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007172 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009731 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008674 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005431 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005431 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007172 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009731 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.005025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1163 %
Double Excitation Contribution (+/-): 0.3529 % / 1.5308 %
||T1||/||T2|| : 7.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.984226 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.029117 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.039181 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.031962 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.039181 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.031962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027450
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= 0.769760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757156 20.603272
2 0.770135 20.956443
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= 0.770135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757156 20.603276
2 0.770135 20.956447
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.309234776897767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5697 %
Double Excitation Contribution (+/-): 0.3150 % / 1.1153 %
||T1||/||T2|| : 8.3017
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 | 32 | | 0.696699 |
| 3 2 | 1 1 | 17 | | 0.696699 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006157 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005776 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007245 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006551 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006349 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005040 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009781 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008951 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016151 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011889 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007245 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006349 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006551 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006157 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005776 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007361 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008121 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007361 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010150 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013918 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006579 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005711 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005040 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009781 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016151 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008951 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011889 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010150 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013918 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005711 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006579 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006711 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004873 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019815 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008053 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010142 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018347 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005052 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005609 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010519 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010833 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014996 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022627 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010201 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010942 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005436 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009887 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012205 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013977 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018717 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005973 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007691 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008361 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012566 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006472 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006711 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004873 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018347 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005609 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010833 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005052 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014996 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022627 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010201 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010942 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005436 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019815 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008053 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010142 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009887 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012205 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013977 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018717 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005973 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007691 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008361 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012566 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006472 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010519 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005528 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004977 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004946 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017186 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012784 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005528 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004977 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004946 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017186 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012784 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005340 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005340 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006128 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008868 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006866 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004980 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004890 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005730 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.004980 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005730 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004890 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006128 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008868 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.004784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4524 %
Double Excitation Contribution (+/-): 0.3302 % / 1.2175 %
||T1||/||T2|| : 7.9759
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 | 32 | | 0.698045 |
| 3 2 | 1 1 | 17 | | -0.698045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006155 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005010 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005010 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006335 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005920 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006336 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005919 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005523 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010402 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009306 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017320 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012758 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006336 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005919 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006335 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005920 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.006951 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006058 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006044 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006058 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011001 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014566 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006916 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005782 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005523 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010402 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017320 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009306 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012758 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011001 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014566 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005782 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006916 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006827 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022241 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008226 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010400 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.019863 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005153 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005423 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011871 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010919 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005475 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.015026 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.022924 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010032 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010911 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005476 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009895 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012214 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013939 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.018834 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005950 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007707 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008328 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012647 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006526 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005475 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006827 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019863 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005423 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010919 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005153 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.015026 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022924 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010032 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010911 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005476 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022241 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008226 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010400 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009895 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012214 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013939 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018834 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005950 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007707 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008328 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012647 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006526 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011871 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005590 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017440 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013271 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005590 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.017440 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013271 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005389 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005389 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007115 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.009661 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008638 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.005410 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005410 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007115 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009661 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.004976
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757176 20.603807
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.322194072759117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5711 %
Double Excitation Contribution (+/-): 0.3146 % / 1.1143 %
||T1||/||T2|| : 8.3056
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 | 32 | | 0.696703 |
| 3 2 | 1 1 | 17 | | 0.696703 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006155 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005776 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007242 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006551 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006347 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005037 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009778 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008950 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016140 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011884 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007242 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006347 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006551 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006155 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005776 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007357 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008116 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007357 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010142 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013909 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006576 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005707 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005037 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009778 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016140 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008950 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011884 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010142 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013909 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005707 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006576 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006707 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004871 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019801 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008051 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010139 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018333 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005048 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005607 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010511 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010829 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014986 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022614 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010194 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010936 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005435 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009883 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.012202 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013969 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018708 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005968 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007687 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008357 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012563 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006471 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006707 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004871 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018333 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005607 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010829 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005048 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014986 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022614 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010194 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010936 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005435 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019801 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008051 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010139 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009883 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012202 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013969 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018708 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005968 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007687 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008357 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012563 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006471 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010511 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005523 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004977 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004946 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017172 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012777 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005523 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004977 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004946 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017172 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012777 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005341 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005341 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006125 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.008864 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006865 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004975 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004885 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.005727 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.004975 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.005727 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004885 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006125 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.008864 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.004782
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.649572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6102561512 16.6059145967
2 0.6153026031 16.7432355396
3 0.6469345507 17.6039846186
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.469113905512600
@@ 5 2 -108.464067453561910
@@ 5 3 -108.432435505977040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0811 %
Double Excitation Contribution : 5.9189 %
||T1||/||T2|| : 3.9869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.429118 |
| 5 1 | 1 2 | 29 | | 0.814623 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070930 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081561 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048846 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048846 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.057056 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8690 %
Double Excitation Contribution : 4.1310 %
||T1||/||T2|| : 4.8174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.653007 |
| 6 2 | 2 1 | 58 | | 0.226210 |
| 7 3 | 1 1 | 73 | | -0.653007 |
| 7 3 | 2 1 | 74 | | -0.226210 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063423 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9999 %
Double Excitation Contribution : 8.0001 %
||T1||/||T2|| : 3.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.770772 |
| 1 5 | 2 1 | 90 | | -0.212215 |
| 5 1 | 1 2 | 29 | | 0.452639 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.065709 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.073592 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.073592 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.065709 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.098709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.191833
Printed all double excitations greater than 0.056569
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610256 16.605920
2 0.615308 16.743377
3 0.646934 17.603968
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.432436122010941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0811 %
Double Excitation Contribution : 5.9189 %
||T1||/||T2|| : 3.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.429093 |
| 5 1 | 1 2 | 29 | | 0.814638 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070931 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081562 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048847 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048847 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.057056 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8695 %
Double Excitation Contribution : 4.1305 %
||T1||/||T2|| : 4.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.653012 |
| 6 2 | 2 1 | 58 | | 0.226200 |
| 7 3 | 1 1 | 73 | | -0.653012 |
| 7 3 | 2 1 | 74 | | -0.226200 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063412 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0000 %
Double Excitation Contribution : 8.0000 %
||T1||/||T2|| : 3.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.770787 |
| 1 5 | 2 1 | 90 | | -0.212211 |
| 5 1 | 1 2 | 29 | | 0.452609 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.065709 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.073593 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.073593 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.065709 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.098711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.191833
Printed all double excitations greater than 0.056569
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610281 16.606599
2 0.615374 16.745165
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.463996552297232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0950 %
Double Excitation Contribution : 5.9050 %
||T1||/||T2|| : 3.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.429108 |
| 5 1 | 1 2 | 29 | | 0.814738 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070811 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081406 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048804 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048804 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.056977 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8768 %
Double Excitation Contribution : 4.1232 %
||T1||/||T2|| : 4.8221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.653044 |
| 6 2 | 2 1 | 58 | | 0.226189 |
| 7 3 | 1 1 | 73 | | -0.653044 |
| 7 3 | 2 1 | 74 | | -0.226189 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.063284 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.063284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610282 16.606610
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.469088358143949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0950 %
Double Excitation Contribution : 5.9050 %
||T1||/||T2|| : 3.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.429108 |
| 5 1 | 1 2 | 29 | | 0.814738 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070811 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081406 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.048804 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.048804 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.056977 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.052233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048601
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.586963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5341442371 14.5348040601
2 0.5746733593 15.6376575756
3 0.5847713215 15.9124371042
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.545225819578590
@@ 5 2 -108.504696697392532
@@ 5 3 -108.494598735210687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2901 %
Double Excitation Contribution (+/-): 0.1754 % / 0.5345 %
||T1||/||T2|| : 11.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.610169 |
| 6 2 | 2 1 | 58 | | 0.295313 |
| 7 3 | 1 1 | 73 | | 0.610169 |
| 7 3 | 2 1 | 74 | | 0.295313 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004061 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005761 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005761 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010207 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003957 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010207 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003957 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004261 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003487 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004261 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003487 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2515 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5995 %
||T1||/||T2|| : 11.5150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.645394 |
| 6 2 | 2 1 | 58 | | 0.272263 |
| 7 3 | 1 1 | 73 | | -0.645394 |
| 7 3 | 2 1 | 74 | | -0.272263 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6852 %
Double Excitation Contribution (+/-): 0.2626 % / 1.0522 %
||T1||/||T2|| : 8.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.519432 |
| 5 1 | 1 2 | 29 | | 0.779400 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.024055 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025697 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022933
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534145 14.534818
2 0.574675 15.637690
3 0.584769 15.912376
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.494600995259759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2901 %
Double Excitation Contribution (+/-): 0.1754 % / 0.5345 %
||T1||/||T2|| : 11.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.610165 |
| 6 2 | 2 1 | 58 | | 0.295312 |
| 7 3 | 1 1 | 73 | | 0.610165 |
| 7 3 | 2 1 | 74 | | 0.295312 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004062 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005762 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005762 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010208 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003958 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010208 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003958 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004262 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004262 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2515 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5995 %
||T1||/||T2|| : 11.5150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.645394 |
| 6 2 | 2 1 | 58 | | 0.272263 |
| 7 3 | 1 1 | 73 | | -0.645394 |
| 7 3 | 2 1 | 74 | | -0.272263 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6852 %
Double Excitation Contribution (+/-): 0.2626 % / 1.0522 %
||T1||/||T2|| : 8.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.519431 |
| 5 1 | 1 2 | 29 | | 0.779399 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.024055 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025697 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022933
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534147 14.534883
2 0.574680 15.637837
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.504690120113239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2901 %
Double Excitation Contribution (+/-): 0.1754 % / 0.5345 %
||T1||/||T2|| : 11.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.610165 |
| 6 2 | 2 1 | 58 | | 0.295312 |
| 7 3 | 1 1 | 73 | | 0.610165 |
| 7 3 | 2 1 | 74 | | 0.295312 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004062 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005762 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005762 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011462 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007547 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008984 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006496 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005567 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003961 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007423 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003843 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003412 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003889 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010208 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003915 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003958 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007147 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006930 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005102 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003982 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004529 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003412 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003889 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007147 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003375 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006930 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005102 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003982 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004529 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010208 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003915 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003958 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006694 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008984 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007750 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006496 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003741 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004167 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011462 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007547 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005567 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003961 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007423 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003843 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005793 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004514 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003569 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005793 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004514 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003569 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003463 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004367 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008524 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008524 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004081 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004262 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007674 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006037 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007675 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006035 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004368 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004865 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004836 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006144 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004081 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005324 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004802 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005848 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004247 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008203 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004594 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003799 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003702 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004263 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005136 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008202 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004593 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005138 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003488 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005728 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003676 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004007 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003463 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007675 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006035 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004368 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008524 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004081 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004262 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004367 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004865 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007674 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006037 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004836 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006144 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008524 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004081 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008202 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004593 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003488 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005138 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005729 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004802 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005848 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004247 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008203 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004594 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003799 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003702 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004263 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005136 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005324 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003676 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004007 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003412 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003412 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006694 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007750 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003741 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2515 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5995 %
||T1||/||T2|| : 11.5150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.645394 |
| 6 2 | 2 1 | 58 | | 0.272263 |
| 7 3 | 1 1 | 73 | | -0.645394 |
| 7 3 | 2 1 | 74 | | -0.272263 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012498 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008053 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010151 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006296 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.006949 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006751 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004557 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.004145 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.004564 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005427 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.004041 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003915 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003869 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003684 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003896 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004177 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003939 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006067 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005648 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005602 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004820 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007773 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005443 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004695 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.005368 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004177 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005648 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.005602 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004820 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007773 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005443 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.004695 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.005368 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003939 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006067 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007554 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008362 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010151 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006754 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.004145 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003649 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.004564 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005427 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.004041 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003869 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003684 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003896 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006296 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012498 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008053 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006949 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006751 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004557 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003915 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003591 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003574 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004286 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008458 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004242 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008008 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006505 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004678 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004903 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005003 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004917 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006450 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003617 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003612 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003818 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004543 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004811 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006021 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005095 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005618 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006807 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004834 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008154 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004716 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003579 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004655 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005234 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003581 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003991 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003591 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003574 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004678 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004903 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003612 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008458 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003818 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004543 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.004242 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004286 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005003 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008008 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006505 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004917 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006450 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003617 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005618 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006807 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004834 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008154 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004716 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003579 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004655 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005234 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003581 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004811 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006021 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005095 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003991 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003730 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004419 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004159 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.006029 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004860 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005305 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003722 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003730 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004419 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004159 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.006029 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007554 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006754 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004860 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003649 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005305 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003461
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534190 14.536054
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.545179889077602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2913 %
Double Excitation Contribution (+/-): 0.1751 % / 0.5336 %
||T1||/||T2|| : 11.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.610166 |
| 6 2 | 2 1 | 58 | | 0.295296 |
| 7 3 | 1 1 | 73 | | 0.610166 |
| 7 3 | 2 1 | 74 | | 0.295296 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.004051 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005750 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005750 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011440 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007540 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008964 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006489 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005562 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003959 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.007413 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003841 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003409 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003885 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010194 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.003913 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003956 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007126 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006913 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005097 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.003977 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004524 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003409 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003885 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007126 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006913 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005097 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003977 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004524 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.010194 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.003913 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003956 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006676 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008964 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007743 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006489 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003740 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004164 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004894 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011440 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007540 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005562 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003959 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.007413 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003841 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.005784 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.004512 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003570 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.005784 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.004512 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003570 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003462 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004365 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008516 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008516 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.004080 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004254 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007668 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006035 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007668 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006033 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004366 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.004857 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004831 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006140 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.004080 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005310 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004796 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005844 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004245 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008196 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004592 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003796 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | -0.003699 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004261 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005135 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003486 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.008195 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004591 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005137 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003487 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005723 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003675 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004004 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003540 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003462 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007668 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006033 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004366 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008516 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004080 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004254 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004365 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004857 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007668 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006035 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004831 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006140 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008516 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.004080 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.008195 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004591 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003487 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005137 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.005724 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004796 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005844 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004245 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008196 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004592 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003796 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | -0.003699 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004261 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005135 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003486 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005310 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003675 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004004 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003540 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003409 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003409 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006676 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007743 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004894 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003740 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003367
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.775286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5029324612 13.6854884337
2 0.6767052882 18.4140875953
3 0.7687730367 20.9193784724
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.576437595495918
@@ 6 2 -108.402664768465826
@@ 6 3 -108.310597019990809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5654 %
Double Excitation Contribution : 6.4346 %
||T1||/||T2|| : 3.8133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.919340 |
| 6 1 | 2 2 | 18 | | 0.279672 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112911 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053707 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073522 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072455 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058722 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.053219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193458
Printed all double excitations greater than 0.050733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0609 %
Double Excitation Contribution : 6.9391 %
||T1||/||T2|| : 3.6621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.953320 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067302 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081720 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.068180 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.084084 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060819 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.076184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192936
Printed all double excitations greater than 0.052684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6230 %
Double Excitation Contribution : 5.3770 %
||T1||/||T2|| : 4.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.963176 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051191 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055989 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.072537 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048381 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.050792 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060237 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.048637 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046377
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502937 13.685608
2 0.676708 18.414166
3 0.768786 20.919737
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.310583842282583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5677 %
Double Excitation Contribution : 6.4323 %
||T1||/||T2|| : 3.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.919353 |
| 6 1 | 2 2 | 18 | | 0.279669 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112889 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053701 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073503 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072446 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058713 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.053202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0644 %
Double Excitation Contribution : 6.9356 %
||T1||/||T2|| : 3.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.953340 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067290 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081694 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.068168 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.084057 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060787 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.076148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6258 %
Double Excitation Contribution : 5.3742 %
||T1||/||T2|| : 4.1961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.963190 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051176 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055966 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.072509 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048371 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.050774 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060209 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.048615 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046365
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502986 13.686934
2 0.676735 18.414901
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.402634893695890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6050 %
Double Excitation Contribution : 6.3950 %
||T1||/||T2|| : 3.8259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.919555 |
| 6 1 | 2 2 | 18 | | 0.279659 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112445 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053562 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073174 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072273 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058559 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.052957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193499
Printed all double excitations greater than 0.050577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1183 %
Double Excitation Contribution : 6.8817 %
||T1||/||T2|| : 3.6785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.953633 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.067093 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.081256 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.067954 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.083581 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.060416 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.075610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192996
Printed all double excitations greater than 0.052466
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503083 13.689573
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.576287492071955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6694 %
Double Excitation Contribution : 6.3306 %
||T1||/||T2|| : 3.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.919898 |
| 6 1 | 2 2 | 18 | | 0.279648 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111675 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.053313 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.072623 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071961 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.058289 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.052544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193566
Printed all double excitations greater than 0.050321
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.768866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4512608968 12.2794336431
2 0.6700528189 18.2330646966
3 0.7629954412 20.7621620998
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.628109159858653
@@ 6 2 -108.409317237786993
@@ 6 3 -108.316374615551126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6301 %
Double Excitation Contribution (+/-): 0.2696 % / 1.1003 %
||T1||/||T2|| : 8.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.924355 |
| 6 1 | 2 2 | 18 | | 0.350075 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039275 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024347 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031163 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0109 %
Double Excitation Contribution (+/-): 0.2952 % / 1.6940 %
||T1||/||T2|| : 7.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.968663 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033454 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041869 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033981 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041748 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2654 %
Double Excitation Contribution (+/-): 0.4107 % / 1.3239 %
||T1||/||T2|| : 7.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.969461 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028170 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.027327 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030710 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.031111 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026341
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451264 12.279528
2 0.670039 18.232696
3 0.762990 20.762018
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.316379916646937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6305 %
Double Excitation Contribution (+/-): 0.2696 % / 1.1000 %
||T1||/||T2|| : 8.4863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.924359 |
| 6 1 | 2 2 | 18 | | 0.350069 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039266 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024344 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031159 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0109 %
Double Excitation Contribution (+/-): 0.2952 % / 1.6940 %
||T1||/||T2|| : 7.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.968664 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033454 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041869 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033981 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041748 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2654 %
Double Excitation Contribution (+/-): 0.4107 % / 1.3239 %
||T1||/||T2|| : 7.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.969463 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028170 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.027327 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030711 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.031111 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026341
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451321 12.281070
2 0.670064 18.233371
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.409305988045105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6374 %
Double Excitation Contribution (+/-): 0.2683 % / 1.0943 %
||T1||/||T2|| : 8.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.924427 |
| 6 1 | 2 2 | 18 | | 0.349989 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.039115 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024292 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031086 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0267 %
Double Excitation Contribution (+/-): 0.2928 % / 1.6805 %
||T1||/||T2|| : 7.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.968767 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033356 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041648 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033875 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.041515 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.042596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028095
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451464 12.284949
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451464 12.284951
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.627906389972381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6527 %
Double Excitation Contribution (+/-): 0.2656 % / 1.0817 %
||T1||/||T2|| : 8.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.924563 |
| 6 1 | 2 2 | 18 | | 0.349846 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.038772 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024182 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.030915 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023215
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.775286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5029324612 13.6854884337
2 0.6767052882 18.4140875953
3 0.7687730367 20.9193784724
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.576437595495918
@@ 7 2 -108.402664768465527
@@ 7 3 -108.310597019990752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5654 %
Double Excitation Contribution : 6.4346 %
||T1||/||T2|| : 3.8133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.919340 |
| 7 1 | 2 2 | 18 | | 0.279672 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073522 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112911 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053707 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.053219 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058722 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193458
Printed all double excitations greater than 0.050733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0609 %
Double Excitation Contribution : 6.9391 %
||T1||/||T2|| : 3.6621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.953320 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.068180 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060819 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.084084 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067302 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081720 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.076184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192936
Printed all double excitations greater than 0.052684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6230 %
Double Excitation Contribution : 5.3770 %
||T1||/||T2|| : 4.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.963176 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051191 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.050792 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060237 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.048637 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048381 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055989 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063463 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.072537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046377
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502937 13.685608
2 0.676708 18.414166
3 0.768786 20.919737
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.310583842282526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5677 %
Double Excitation Contribution : 6.4323 %
||T1||/||T2|| : 3.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.919353 |
| 7 1 | 2 2 | 18 | | 0.279669 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073503 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112889 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053701 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.053202 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058713 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0644 %
Double Excitation Contribution : 6.9356 %
||T1||/||T2|| : 3.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.953340 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.068168 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060787 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.084057 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067290 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081694 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.076148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6258 %
Double Excitation Contribution : 5.3742 %
||T1||/||T2|| : 4.1961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.963190 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051176 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.050774 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060209 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.048615 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048371 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055966 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063438 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.072509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046365
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502986 13.686934
2 0.676735 18.414901
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.402634893695591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6050 %
Double Excitation Contribution : 6.3950 %
||T1||/||T2|| : 3.8259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.919555 |
| 7 1 | 2 2 | 18 | | 0.279659 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073174 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112445 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053562 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.052957 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058559 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193499
Printed all double excitations greater than 0.050577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1183 %
Double Excitation Contribution : 6.8817 %
||T1||/||T2|| : 3.6785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.953633 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.067954 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.060416 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.083581 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.067093 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.081256 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.075610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192996
Printed all double excitations greater than 0.052466
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503083 13.689573
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.576287492071941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6694 %
Double Excitation Contribution : 6.3306 %
||T1||/||T2|| : 3.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.919898 |
| 7 1 | 2 2 | 18 | | 0.279648 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.072623 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111675 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.053313 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.052544 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.058289 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193566
Printed all double excitations greater than 0.050321
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.768866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4512608968 12.2794336431
2 0.6700528189 18.2330646966
3 0.7629954412 20.7621620998
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.628109159858653
@@ 7 2 -108.409317237786723
@@ 7 3 -108.316374615551055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6301 %
Double Excitation Contribution (+/-): 0.2696 % / 1.1003 %
||T1||/||T2|| : 8.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.924355 |
| 7 1 | 2 2 | 18 | | 0.350075 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039275 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023764 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031163 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0109 %
Double Excitation Contribution (+/-): 0.2952 % / 1.6940 %
||T1||/||T2|| : 7.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.968663 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033981 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041748 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033454 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041869 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2654 %
Double Excitation Contribution (+/-): 0.4107 % / 1.3239 %
||T1||/||T2|| : 7.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.969461 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030710 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.031111 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028170 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032293 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.027327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026341
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451264 12.279528
2 0.670039 18.232696
3 0.762990 20.762018
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.316379916646966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6305 %
Double Excitation Contribution (+/-): 0.2696 % / 1.1000 %
||T1||/||T2|| : 8.4863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.924359 |
| 7 1 | 2 2 | 18 | | 0.350069 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039266 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023753 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031159 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0109 %
Double Excitation Contribution (+/-): 0.2952 % / 1.6940 %
||T1||/||T2|| : 7.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.968664 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033981 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041748 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033454 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041869 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2654 %
Double Excitation Contribution (+/-): 0.4107 % / 1.3239 %
||T1||/||T2|| : 7.5267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.969463 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030711 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.031111 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028170 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032293 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.027327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026341
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451321 12.281070
2 0.670064 18.233371
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.409305988044835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6374 %
Double Excitation Contribution (+/-): 0.2683 % / 1.0943 %
||T1||/||T2|| : 8.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.924427 |
| 7 1 | 2 2 | 18 | | 0.349989 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.039115 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023637 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031086 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0267 %
Double Excitation Contribution (+/-): 0.2928 % / 1.6805 %
||T1||/||T2|| : 7.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.968767 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033875 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.041515 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033356 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041648 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.042596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198017
Printed all double excitations greater than 0.028095
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451464 12.284949
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451464 12.284951
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.627906389972381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6527 %
Double Excitation Contribution (+/-): 0.2656 % / 1.0817 %
||T1||/||T2|| : 8.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.924563 |
| 7 1 | 2 2 | 18 | | 0.349846 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.038772 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023412 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.030915 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023215
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.986460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6068823538 16.5141089003
2 0.6145222246 16.7220003584
3 0.9795114755 26.6538630990
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.472487702878169
@@ 8 2 -108.464847832136130
@@ 8 3 -108.099858581168121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1311 %
Double Excitation Contribution : 2.8689 %
||T1||/||T2|| : 5.8186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650793 |
| 6 3 | 2 1 | 34 | | 0.244608 |
| 7 2 | 1 1 | 17 | | -0.650793 |
| 7 2 | 2 1 | 18 | | -0.244608 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008635 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008348 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012255 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007934 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009567 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009738 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006939 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006952 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014152 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009567 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007716 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010506 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007492 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007036 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007253 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007934 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009567 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010506 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007492 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009738 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006939 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006952 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007036 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007253 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008635 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008348 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012255 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014152 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009567 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007716 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007353 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007136 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016063 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012929 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007967 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017746 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009157 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011139 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016061 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012933 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010580 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009670 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013297 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007450 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017745 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009157 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017238 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009870 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017236 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009868 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010689 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007089 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010685 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007087 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008769 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007043 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007353 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007136 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017746 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017745 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009156 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011139 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016061 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012933 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010580 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016063 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012929 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009670 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013297 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007967 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007450 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009157 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017236 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009868 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007089 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017238 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009870 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010685 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007087 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010689 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008769 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007043 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008634 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008350 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009196 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009567 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010460 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.018099 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010249 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009324 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.008047 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013371 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.017127 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012255 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011427 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011748 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009567 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007194 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015878 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014541 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010508 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012421 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008079 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009401 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007490 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025349 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016467 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008634 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008350 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009324 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009567 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007194 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025349 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016467 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009196 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013371 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.017127 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012255 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011427 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011748 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009567 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010460 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015878 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014541 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010508 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012421 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008079 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009401 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007490 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018099 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010249 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.008047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.006775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7790 %
Double Excitation Contribution : 4.2210 %
||T1||/||T2|| : 4.7635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.652700 |
| 6 3 | 2 1 | 34 | | 0.226107 |
| 7 2 | 1 1 | 17 | | 0.652700 |
| 7 2 | 2 1 | 18 | | 0.226107 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065007 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5639 %
Double Excitation Contribution : 6.4361 %
||T1||/||T2|| : 3.8128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.232627 |
| 6 3 | 2 1 | 34 | | -0.636682 |
| 7 2 | 1 1 | 17 | | -0.232646 |
| 7 2 | 2 1 | 18 | | 0.636737 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062658 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.062653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193457
Printed all double excitations greater than 0.050739
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.979511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606893 16.514407
2 0.614537 16.722414
3 0.979531 26.654392
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.099839137730839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1315 %
Double Excitation Contribution : 2.8685 %
||T1||/||T2|| : 5.8190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650794 |
| 6 3 | 2 1 | 34 | | 0.244609 |
| 7 2 | 1 1 | 17 | | -0.650793 |
| 7 2 | 2 1 | 18 | | -0.244609 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008635 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008348 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012255 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007934 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009567 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009738 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006939 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006952 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014152 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009567 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007716 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010506 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007492 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007036 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007253 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007934 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009567 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010506 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007492 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009738 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006939 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006952 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007036 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007253 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008635 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008348 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012255 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014152 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009567 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007716 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007353 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007136 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016062 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012929 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007968 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017746 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009158 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011134 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016061 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012933 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007968 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010575 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009669 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013296 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007449 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017745 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009157 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017238 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009870 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017235 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009868 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010689 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007089 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010685 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007087 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008768 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007043 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007353 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007136 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007968 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017746 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017745 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009157 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011134 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016061 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012933 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010575 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016062 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012929 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009669 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013296 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007968 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007449 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009158 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017235 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009868 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007089 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017238 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009870 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010685 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007087 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010689 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008768 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007043 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008634 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008350 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009195 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009567 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010461 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.018093 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010248 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009323 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.008043 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013363 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.017122 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012256 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011426 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011747 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009567 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007194 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015871 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014539 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010508 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012418 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008077 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009401 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007490 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025343 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016466 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008634 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008350 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009323 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009567 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007194 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025343 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016466 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009195 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013363 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.017122 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012256 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011426 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011747 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009567 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010461 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015871 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014539 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010508 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012418 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008077 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009401 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007490 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.018093 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010248 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.008043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.006775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7790 %
Double Excitation Contribution : 4.2210 %
||T1||/||T2|| : 4.7635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.652700 |
| 6 3 | 2 1 | 34 | | 0.226107 |
| 7 2 | 1 1 | 17 | | 0.652700 |
| 7 2 | 2 1 | 18 | | 0.226107 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065007 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5683 %
Double Excitation Contribution : 6.4317 %
||T1||/||T2|| : 3.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.232631 |
| 6 3 | 2 1 | 34 | | -0.636698 |
| 7 2 | 1 1 | 17 | | -0.232650 |
| 7 2 | 2 1 | 18 | | 0.636753 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062629 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.062624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050722
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607506 16.531080
2 0.615375 16.745212
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607505 16.531052
2 0.615374 16.745171
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.463996316614725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1693 %
Double Excitation Contribution : 2.8307 %
||T1||/||T2|| : 5.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650917 |
| 6 3 | 2 1 | 34 | | 0.244657 |
| 7 2 | 1 1 | 17 | | -0.650917 |
| 7 2 | 2 1 | 18 | | -0.244657 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008593 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008335 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012136 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007898 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009555 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009706 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006928 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006950 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014069 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009555 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007714 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010447 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007476 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007014 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007244 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007898 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009555 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010447 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007476 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009706 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006928 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006950 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007014 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007244 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008593 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008335 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012136 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014069 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009555 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007714 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007343 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007133 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015976 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012914 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007949 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017577 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009104 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.010923 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015975 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012918 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007949 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010397 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009582 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013221 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007381 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017576 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009104 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017130 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009832 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017128 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009831 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010670 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007081 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010666 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007078 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008715 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007039 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007343 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007133 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007949 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017577 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017576 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009104 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.010923 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015975 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012918 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010397 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015976 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012914 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009582 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013221 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007949 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007381 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009104 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017128 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009831 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007081 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017130 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009832 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010666 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007078 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010670 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008715 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007039 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008592 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008337 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009103 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009555 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010476 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017620 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010204 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009214 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007951 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013002 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.016699 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012137 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011307 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011662 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009555 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007219 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015485 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014407 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010449 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012239 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007976 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009373 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007474 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.024815 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016375 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008592 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008337 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009214 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009555 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007219 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.024815 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016375 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009103 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013002 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.016699 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012137 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011307 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011662 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009555 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010476 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015485 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014407 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010449 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012239 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007976 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009373 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007474 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017620 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010204 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.006730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8772 %
Double Excitation Contribution : 4.1228 %
||T1||/||T2|| : 4.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.653051 |
| 6 3 | 2 1 | 34 | | 0.226174 |
| 7 2 | 1 1 | 17 | | 0.653051 |
| 7 2 | 2 1 | 18 | | 0.226174 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.063273 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.063273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040609
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607515 16.531317
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.471855299777545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1693 %
Double Excitation Contribution : 2.8307 %
||T1||/||T2|| : 5.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650917 |
| 6 3 | 2 1 | 34 | | 0.244657 |
| 7 2 | 1 1 | 17 | | -0.650917 |
| 7 2 | 2 1 | 18 | | -0.244657 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008593 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008335 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012136 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.007898 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.009555 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009706 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006928 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006950 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014069 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.009555 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007714 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010447 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007476 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007014 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007244 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007898 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.009555 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010447 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007476 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009706 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006928 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006950 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007014 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007244 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008593 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008335 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012136 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014069 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.009555 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007714 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007343 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007133 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015976 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012914 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007949 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017577 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009104 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.010923 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015975 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012918 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007949 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010397 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009582 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013221 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007381 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017576 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009104 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.017130 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009832 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.017128 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009831 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010670 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007081 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010666 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007078 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008715 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007039 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007343 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007133 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007949 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017577 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017576 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009104 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.010923 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015975 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012918 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010397 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015976 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012914 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009582 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013221 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007949 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007381 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009104 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.017128 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009831 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007081 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.017130 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009832 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010666 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007078 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010670 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008715 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007039 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008592 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008337 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.009103 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.009555 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010476 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.017620 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010204 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.009214 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.007951 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.013002 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.016699 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012137 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011307 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.011662 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.009555 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007219 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015485 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014407 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010449 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012239 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007976 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009373 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007474 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.024815 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016375 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008592 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008337 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.009214 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.009555 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007219 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.024815 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016375 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.009103 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.013002 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.016699 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012137 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011307 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.011662 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.009555 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010476 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015485 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014407 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010449 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012239 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007976 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.009373 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007474 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.017620 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010204 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.006730
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.971367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5741905281 15.6245190685
2 0.6013894568 16.3646395696
3 0.9585686398 26.0839795481
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.505179528656527
@@ 8 2 -108.477980599879714
@@ 8 3 -108.120801416948382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2398 %
Double Excitation Contribution (+/-): 0.1520 % / 0.6081 %
||T1||/||T2|| : 11.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.645396 |
| 6 3 | 2 1 | 34 | | 0.272209 |
| 7 2 | 1 1 | 17 | | 0.645396 |
| 7 2 | 2 1 | 18 | | 0.272209 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003873 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004048 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004018 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004980 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003831 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003873 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003668 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004048 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004018 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007757 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004980 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006813 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003831 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003597 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003578 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008060 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006513 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004302 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003653 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003853 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004339 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004709 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004911 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005084 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004960 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006489 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003645 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008549 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004575 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004961 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006104 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005141 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005678 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006859 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004859 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003604 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004674 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008215 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004741 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005248 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003589 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004017 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003597 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003578 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008549 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004575 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004339 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004709 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004911 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005084 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008060 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006513 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004960 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006489 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004302 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003645 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003653 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003853 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008215 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004741 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003589 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005678 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006859 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004859 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003604 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004674 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005248 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004961 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006104 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005141 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004017 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003754 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004444 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004196 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004168 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005164 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004306 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008503 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004936 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004421 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003707 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005835 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005755 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004974 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007961 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006094 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005498 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004734 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005406 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004868 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007116 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006810 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005344 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004016 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006161 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003974 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004572 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003729 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012830 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006628 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003754 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004444 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004196 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004168 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006813 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004421 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004868 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012830 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006628 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005164 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005835 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005755 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004974 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007961 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006094 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005498 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004734 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005406 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004306 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007116 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006810 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005344 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004016 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006161 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003974 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004572 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003729 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007757 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008503 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004936 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003707 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.003488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7185 %
Double Excitation Contribution (+/-): 0.1895 % / 1.0920 %
||T1||/||T2|| : 8.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.654940 |
| 6 3 | 2 1 | 34 | | 0.249435 |
| 7 2 | 1 1 | 17 | | -0.654940 |
| 7 2 | 2 1 | 18 | | -0.249435 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033440 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.9286 %
Double Excitation Contribution (+/-): 0.7421 % / 43.3293 %
||T1||/||T2|| : 1.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.495073 |
| 6 3 | 1 1 | 33 | | -0.165393 |
| 6 3 | 2 1 | 34 | | 0.350854 |
| 7 2 | 1 1 | 17 | | -0.165415 |
| 7 2 | 2 1 | 18 | | 0.350911 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.169895 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.397586 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.138752 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.169896 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.397588 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.138755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.149571
Printed all double excitations greater than 0.132773
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.958569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574199 15.624762
2 0.601421 16.365504
3 0.958811 26.090583
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.958811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574199 15.624759
2 0.601421 16.365496
3 0.958809 26.090522
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.120560980457242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2399 %
Double Excitation Contribution (+/-): 0.1520 % / 0.6081 %
||T1||/||T2|| : 11.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.645399 |
| 6 3 | 2 1 | 34 | | 0.272204 |
| 7 2 | 1 1 | 17 | | 0.645397 |
| 7 2 | 2 1 | 18 | | 0.272204 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003873 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004048 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004018 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004980 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003832 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003873 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003667 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004048 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004018 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007755 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004980 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006813 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003831 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003597 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003578 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008060 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006513 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004302 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003653 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003853 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004340 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004709 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004911 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005082 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004957 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006489 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003646 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008547 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004574 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004960 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006104 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005141 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005678 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006859 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004859 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003604 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004673 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008215 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004741 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005248 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003589 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004016 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003597 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003578 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008547 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004574 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004340 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004709 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004911 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005082 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008060 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006513 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004957 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006489 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004302 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003646 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003653 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003853 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008215 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004741 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003589 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005678 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006859 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004859 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003604 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004673 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005248 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004960 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006104 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005141 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004016 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003754 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004444 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004196 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004168 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005164 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004306 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008501 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004936 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004421 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003706 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005834 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005753 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004974 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007959 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006094 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005497 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004734 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005406 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004868 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007115 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006810 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005343 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004014 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006159 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003973 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004572 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003729 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012828 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006627 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003754 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004444 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004196 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004168 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006813 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004421 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004868 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012828 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006627 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005164 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005834 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005753 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004974 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007959 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006094 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005497 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004734 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005406 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004306 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007115 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006810 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005343 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004014 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006159 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003973 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004572 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003729 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007755 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008501 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004936 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003706 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.003487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7194 %
Double Excitation Contribution (+/-): 0.1893 % / 1.0912 %
||T1||/||T2|| : 8.7802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.654946 |
| 6 3 | 2 1 | 34 | | 0.249427 |
| 7 2 | 1 1 | 17 | | -0.654948 |
| 7 2 | 2 1 | 18 | | -0.249427 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033414 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0846 %
Double Excitation Contribution (+/-): 0.7305 % / 42.1848 %
||T1||/||T2|| : 1.1533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.492038 |
| 6 3 | 1 1 | 33 | | -0.168914 |
| 6 3 | 2 1 | 34 | | 0.359459 |
| 7 2 | 1 1 | 17 | | -0.168892 |
| 7 2 | 2 1 | 18 | | 0.359404 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.168045 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.392012 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.136431 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.168044 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.392013 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.136429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.151109
Printed all double excitations greater than 0.131020
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574657 15.637214
2 0.602255 16.388180
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574657 15.637202
2 0.602254 16.388159
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.477116277590781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2512 %
Double Excitation Contribution (+/-): 0.1491 % / 0.5997 %
||T1||/||T2|| : 11.5126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.645406 |
| 6 3 | 2 1 | 34 | | 0.272239 |
| 7 2 | 1 1 | 17 | | 0.645406 |
| 7 2 | 2 1 | 18 | | 0.272239 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003861 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004035 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004007 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004950 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003818 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003484 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003861 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003650 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004035 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004007 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003484 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007560 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004950 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006757 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003818 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003591 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003575 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008012 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006503 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004288 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003605 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003814 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004251 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004679 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004904 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005001 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004917 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006452 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003619 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008459 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004542 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004815 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006014 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005089 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005621 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006807 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004834 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003582 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004656 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008155 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004716 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005236 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003582 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003992 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003591 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003575 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008459 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004542 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004251 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004679 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004904 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005001 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008012 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006503 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004917 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006452 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004288 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003619 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003605 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003814 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008155 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004716 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003582 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005621 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006807 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004834 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003582 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004656 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005236 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004815 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006014 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005089 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003992 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003731 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004419 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004178 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004161 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005120 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004313 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008292 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004908 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004378 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003667 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005652 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005613 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004821 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007775 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006029 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005444 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004697 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005372 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004861 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003495 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.006955 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006754 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005307 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003944 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006069 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003919 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004559 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003721 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012577 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006589 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003731 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004419 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004178 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004161 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006757 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004378 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004861 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003495 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012577 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006589 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005120 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005652 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005613 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004821 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007775 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006029 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005444 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004697 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005372 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004313 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006955 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006754 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005307 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003944 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006069 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003919 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004559 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003721 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007560 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008292 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004908 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003667 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7496 %
Double Excitation Contribution (+/-): 0.1858 % / 1.0645 %
||T1||/||T2|| : 8.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.655051 |
| 6 3 | 2 1 | 34 | | 0.249450 |
| 7 2 | 1 1 | 17 | | -0.655051 |
| 7 2 | 2 1 | 18 | | -0.249450 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032514 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022364
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574688 15.638064
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.504681760804800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2518 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5993 %
||T1||/||T2|| : 11.5173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.645409 |
| 6 3 | 2 1 | 34 | | 0.272235 |
| 7 2 | 1 1 | 17 | | 0.645409 |
| 7 2 | 2 1 | 18 | | 0.272235 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003859 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.004034 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004006 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004947 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003817 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003483 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003859 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003649 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.004034 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004006 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003483 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007551 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004947 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006752 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003817 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003591 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003575 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008009 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006503 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004287 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003605 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003812 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004248 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004676 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004903 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004998 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004916 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006450 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003618 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008456 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004542 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004810 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006013 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005089 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005618 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006805 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004833 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003581 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.004655 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.008152 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004716 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005236 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003582 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003991 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003591 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003575 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008456 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004542 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004248 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004676 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004903 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004998 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008009 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006503 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004916 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006450 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004287 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003618 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003605 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003812 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.008152 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004716 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003582 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005618 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006805 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004833 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003581 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.004655 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005236 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.004810 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006013 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005089 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003991 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003729 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004418 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004175 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004160 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005117 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004314 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008280 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004905 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004374 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003659 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.005645 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.005605 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004816 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007767 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006027 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005441 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.004694 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.005368 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | 0.004860 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003495 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.006948 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006751 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005306 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003939 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006063 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003914 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004558 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003721 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012566 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006586 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003729 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004418 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004175 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004160 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006752 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004374 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | 0.004860 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003495 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012566 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006586 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005117 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.005645 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.005605 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004816 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007767 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006027 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005441 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004694 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.005368 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004314 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.006948 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006751 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005306 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003939 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006063 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003914 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004558 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003721 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007551 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008280 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004905 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.003659 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.003460
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7076717503
Total MP2 energy: -109.0590953970
Total CC2 energy: -109.0613157407
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6248205 | 17.00223 | 137132.245 | 95.51 |
| ^1Ag | 2 | 0.6699314 | 18.22976 | 147032.956 | 96.11 |
| ^1Ag | 3 | 0.7181724 | 19.54247 | 157620.624 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5714440 | 15.54978 | 125417.470 | 98.99 |
| ^3Ag | 2 | 0.6445048 | 17.53787 | 141452.450 | 98.60 |
| ^3Ag | 3 | 0.7104068 | 19.33115 | 155916.271 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5862448 | 15.95253 | 128665.863 | 95.68 |
| ^1B3u | 2 | 0.6365789 | 17.32219 | 139712.924 | 95.73 |
| ^1B3u | 3 | 0.7450543 | 20.27396 | 163520.506 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4939152 | 13.44012 | 108401.860 | 99.04 |
| ^3B3u | 2 | 0.6257189 | 17.02668 | 137329.416 | 98.67 |
| ^3B3u | 3 | 0.7352353 | 20.00677 | 161365.492 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5862448 | 15.95253 | 128665.863 | 95.68 |
| ^1B2u | 2 | 0.6365789 | 17.32219 | 139712.924 | 95.73 |
| ^1B2u | 3 | 0.7450543 | 20.27396 | 163520.506 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4939152 | 13.44012 | 108401.860 | 99.04 |
| ^3B2u | 2 | 0.6257189 | 17.02668 | 137329.416 | 98.67 |
| ^3B2u | 3 | 0.7352353 | 20.00677 | 161365.492 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7761876 | 21.12114 | 170353.478 | 96.98 |
| ^1B1g | 2 | 0.7806997 | 21.24392 | 171343.771 | 97.07 |
| ^1B1g | 3 | 0.9949537 | 27.07407 | 218367.089 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7680463 | 20.89960 | 168566.672 | 99.08 |
| ^3B1g | 2 | 0.7816250 | 21.26910 | 171546.861 | 99.00 |
| ^3B1g | 3 | 0.9820249 | 26.72226 | 215529.560 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6128408 | 16.67625 | 134503.006 | 95.95 |
| ^1B1u | 2 | 0.6273018 | 17.06975 | 137676.836 | 97.72 |
| ^1B1u | 3 | 0.6463319 | 17.58758 | 141853.448 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5419510 | 14.74724 | 118944.506 | 99.47 |
| ^3B1u | 2 | 0.5819521 | 15.83572 | 127723.723 | 99.45 |
| ^3B1u | 3 | 0.5885360 | 16.01488 | 129168.721 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5067451 | 13.78923 | 111217.686 | 96.09 |
| ^1B2g | 2 | 0.6777740 | 18.44317 | 148754.207 | 95.72 |
| ^1B2g | 3 | 0.7776204 | 21.16013 | 170667.960 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4546326 | 12.37118 | 99780.319 | 99.06 |
| ^3B2g | 2 | 0.6723823 | 18.29645 | 147570.863 | 98.70 |
| ^3B2g | 3 | 0.7711731 | 20.98469 | 169252.934 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5067451 | 13.78923 | 111217.686 | 96.09 |
| ^1B3g | 2 | 0.6777740 | 18.44317 | 148754.207 | 95.72 |
| ^1B3g | 3 | 0.7776204 | 21.16013 | 170667.960 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4546326 | 12.37118 | 99780.319 | 99.06 |
| ^3B3g | 2 | 0.6723823 | 18.29645 | 147570.863 | 98.70 |
| ^3B3g | 3 | 0.7711731 | 20.98469 | 169252.934 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6153884 | 16.74557 | 135062.143 | 98.02 |
| ^1Au | 2 | 0.6273012 | 17.06973 | 137676.696 | 97.72 |
| ^1Au | 3 | 0.9913309 | 26.97548 | 217571.973 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5819531 | 15.83575 | 127723.938 | 99.45 |
| ^3Au | 2 | 0.6154250 | 16.74657 | 135070.167 | 99.28 |
| ^3Au | 3 | 0.9769149 | 26.58321 | 214408.046 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4364952532
2 ^1Ag -108.3913842920
3 ^1Ag -108.3431433269
1 ^3Ag -108.4898716961
2 ^3Ag -108.4168109505
3 ^3Ag -108.3509089318
1 ^1B3u -108.4750709268
2 ^1B3u -108.4247368119
3 ^1B3u -108.3162614886
1 ^3B3u -108.5674005186
2 ^3B3u -108.4355968761
3 ^3B3u -108.3260804542
1 ^1B2u -108.4750709268
2 ^1B2u -108.4247368119
3 ^1B2u -108.3162614886
1 ^3B2u -108.5674005186
2 ^3B2u -108.4355968761
3 ^3B2u -108.3260804542
1 ^1B1g -108.2851281749
2 ^1B1g -108.2806160678
3 ^1B1g -108.0663620643
1 ^3B1g -108.2932694632
2 ^3B1g -108.2796907234
3 ^3B1g -108.0792907978
1 ^1B1u -108.4484749451
2 ^1B1u -108.4340139115
3 ^1B1u -108.4149838669
1 ^3B1u -108.5193646913
2 ^3B1u -108.4793636345
3 ^3B1u -108.4727797393
1 ^1B2g -108.5545706744
2 ^1B2g -108.3835416961
3 ^1B2g -108.2836952923
1 ^3B2g -108.6066831523
2 ^3B2g -108.3889334088
3 ^3B2g -108.2901426236
1 ^1B3g -108.5545706744
2 ^1B3g -108.3835416961
3 ^1B3g -108.2836952923
1 ^3B3g -108.6066831523
2 ^3B3g -108.3889334088
3 ^3B3g -108.2901426236
1 ^1Au -108.4459273329
2 ^1Au -108.4340145503
3 ^1Au -108.0699848793
1 ^3Au -108.4793626532
2 ^3Au -108.4458907709
3 ^3Au -108.0844007926
Total SCF energy: -108.7076717503
Total RSTAR energy: -109.0613157407
Total CCSD energy: -109.0661204269
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6277157 | 17.08101 | 137767.665 | 94.87 |
| ^1Ag | 2 | 0.6690205 | 18.20497 | 146833.024 | 95.01 |
| ^1Ag | 3 | 0.7248987 | 19.72550 | 159096.880 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5706187 | 15.52733 | 125236.335 | 98.87 |
| ^3Ag | 2 | 0.6460000 | 17.57855 | 141780.611 | 98.49 |
| ^3Ag | 3 | 0.7185168 | 19.55184 | 157696.219 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5809856 | 15.80942 | 127511.594 | 93.57 |
| ^1B3u | 2 | 0.6376060 | 17.35014 | 139938.342 | 95.00 |
| ^1B3u | 3 | 0.7407298 | 20.15628 | 162571.396 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4909116 | 13.35838 | 107742.642 | 98.78 |
| ^3B3u | 2 | 0.6257774 | 17.02827 | 137342.254 | 98.54 |
| ^3B3u | 3 | 0.7301384 | 19.86808 | 160246.850 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5809856 | 15.80942 | 127511.594 | 93.57 |
| ^1B2u | 2 | 0.6376060 | 17.35014 | 139938.342 | 95.00 |
| ^1B2u | 3 | 0.7407298 | 20.15628 | 162571.396 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4909116 | 13.35838 | 107742.642 | 98.78 |
| ^3B2u | 2 | 0.6257774 | 17.02827 | 137342.254 | 98.54 |
| ^3B2u | 3 | 0.7301384 | 19.86808 | 160246.850 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7704901 | 20.96610 | 169103.039 | 96.20 |
| ^1B1g | 2 | 0.7746294 | 21.07874 | 170011.505 | 96.24 |
| ^1B1g | 3 | 0.9828739 | 26.74536 | 215715.881 | 87.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7621879 | 20.74019 | 167280.902 | 98.89 |
| ^3B1g | 2 | 0.7755488 | 21.10376 | 170213.292 | 98.80 |
| ^3B1g | 3 | 0.9776998 | 26.60457 | 214580.309 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6130799 | 16.68275 | 134555.489 | 95.18 |
| ^1B1u | 2 | 0.6193239 | 16.85266 | 135925.886 | 96.55 |
| ^1B1u | 3 | 0.6495719 | 17.67575 | 142564.549 | 93.90 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5346071 | 14.54740 | 117332.701 | 99.38 |
| ^3B1u | 2 | 0.5761176 | 15.67696 | 126443.188 | 99.35 |
| ^3B1u | 3 | 0.5869625 | 15.97206 | 128823.383 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5046723 | 13.73283 | 110762.761 | 94.85 |
| ^1B2g | 2 | 0.6776233 | 18.43907 | 148721.132 | 94.62 |
| ^1B2g | 3 | 0.7752862 | 21.09661 | 170155.652 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4528136 | 12.32168 | 99381.097 | 98.89 |
| ^3B2g | 2 | 0.6705867 | 18.24759 | 147176.764 | 98.46 |
| ^3B2g | 3 | 0.7688661 | 20.92191 | 168746.593 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5046723 | 13.73283 | 110762.761 | 94.85 |
| ^1B3g | 2 | 0.6776233 | 18.43907 | 148721.132 | 94.62 |
| ^1B3g | 3 | 0.7752862 | 21.09661 | 170155.652 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4528136 | 12.32168 | 99381.097 | 98.89 |
| ^3B3g | 2 | 0.6705867 | 18.24759 | 147176.764 | 98.46 |
| ^3B3g | 3 | 0.7688661 | 20.92191 | 168746.593 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6104023 | 16.60989 | 133967.825 | 97.50 |
| ^1Au | 2 | 0.6193239 | 16.85266 | 135925.886 | 96.55 |
| ^1Au | 3 | 0.9864604 | 26.84295 | 216503.029 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5761178 | 15.67696 | 126443.250 | 99.35 |
| ^3Au | 2 | 0.6063375 | 16.49928 | 133075.697 | 98.97 |
| ^3Au | 3 | 0.9713667 | 26.43223 | 213190.349 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4384047540
2 ^1Ag -108.3970999362
3 ^1Ag -108.3412216960
1 ^3Ag -108.4955016919
2 ^3Ag -108.4201204237
3 ^3Ag -108.3476035799
1 ^1B3u -108.4851348507
2 ^1B3u -108.4285144180
3 ^1B3u -108.3253906397
1 ^3B3u -108.5752088241
2 ^3B3u -108.4403430654
3 ^3B3u -108.3359820498
1 ^1B2u -108.4851348507
2 ^1B2u -108.4285144180
3 ^1B2u -108.3253906397
1 ^3B2u -108.5752088241
2 ^3B2u -108.4403430654
3 ^3B2u -108.3359820498
1 ^1B1g -108.2956302827
2 ^1B1g -108.2914910062
3 ^1B1g -108.0832465458
1 ^3B1g -108.3039325503
2 ^3B1g -108.2905715980
3 ^3B1g -108.0884205899
1 ^1B1u -108.4530405038
2 ^1B1u -108.4467965170
3 ^1B1u -108.4165485390
1 ^3B1u -108.5315132996
2 ^3B1u -108.4900028677
3 ^3B1u -108.4791579015
1 ^1B2g -108.5614481519
2 ^1B2g -108.3884970818
3 ^1B2g -108.2908342257
1 ^3B2g -108.6133068274
2 ^3B2g -108.3955337420
3 ^3B2g -108.2972543676
1 ^1B3g -108.5614481519
2 ^1B3g -108.3884970818
3 ^1B3g -108.2908342257
1 ^3B3g -108.6133068274
2 ^3B3g -108.3955337420
3 ^3B3g -108.2972543676
1 ^1Au -108.4557180987
2 ^1Au -108.4467965170
3 ^1Au -108.0796600345
1 ^3Au -108.4900025848
2 ^3Au -108.4597829340
3 ^3Au -108.0947537140
Total SCF energy: -108.7076717503
Total RSTAR energy: -109.0661204269
Total CC3 energy: -109.0793700567
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6243655 | 16.98985 | 137032.394 | 93.40 |
| ^1Ag | 2 | 0.6671440 | 18.15391 | 146421.180 | 93.78 |
| ^1Ag | 3 | 0.7219109 | 19.64419 | 158441.124 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5684185 | 15.46745 | 124753.431 | 98.59 |
| ^3Ag | 2 | 0.6445456 | 17.53898 | 141461.400 | 98.05 |
| ^3Ag | 3 | 0.7157885 | 19.47759 | 157097.408 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5791432 | 15.75929 | 127107.239 | 91.75 |
| ^1B3u | 2 | 0.6351793 | 17.28411 | 139405.737 | 93.64 |
| ^1B3u | 3 | 0.7345559 | 19.98828 | 161216.380 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4907327 | 13.35352 | 107703.385 | 98.50 |
| ^3B3u | 2 | 0.6240407 | 16.98101 | 136961.109 | 98.14 |
| ^3B3u | 3 | 0.7247848 | 19.72240 | 159071.868 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5791432 | 15.75929 | 127107.239 | 91.75 |
| ^1B2u | 2 | 0.6351793 | 17.28411 | 139405.737 | 93.64 |
| ^1B2u | 3 | 0.7345559 | 19.98828 | 161216.380 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4907327 | 13.35352 | 107703.385 | 98.50 |
| ^3B2u | 2 | 0.6240407 | 16.98101 | 136961.109 | 98.14 |
| ^3B2u | 3 | 0.7247848 | 19.72240 | 159071.868 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7650166 | 20.81716 | 167901.740 | 95.24 |
| ^1B1g | 2 | 0.7690486 | 20.92688 | 168786.649 | 95.22 |
| ^1B1g | 3 | 0.9473826 | 25.77959 | 207926.436 | 26.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7571760 | 20.60381 | 166180.918 | 98.57 |
| ^3B1g | 2 | 0.7701353 | 20.95645 | 169025.155 | 98.45 |
| ^3B1g | 3 | 0.9758070 | 26.55306 | 214164.881 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6102817 | 16.60661 | 133941.350 | 94.09 |
| ^1B1u | 2 | 0.6153735 | 16.74516 | 135058.872 | 95.88 |
| ^1B1u | 3 | 0.6469339 | 17.60397 | 141985.586 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5341902 | 14.53605 | 117241.189 | 99.29 |
| ^3B1u | 2 | 0.5746799 | 15.63784 | 126127.666 | 99.25 |
| ^3B1u | 3 | 0.5847691 | 15.91238 | 128341.973 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5030826 | 13.68957 | 110413.859 | 93.67 |
| ^1B2g | 2 | 0.6767352 | 18.41490 | 148526.199 | 93.12 |
| ^1B2g | 3 | 0.7687862 | 20.91974 | 168729.069 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4514637 | 12.28495 | 99084.821 | 98.65 |
| ^3B2g | 2 | 0.6700641 | 18.23337 | 147062.063 | 98.03 |
| ^3B2g | 3 | 0.7629901 | 20.76202 | 167456.978 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5030826 | 13.68957 | 110413.859 | 93.67 |
| ^1B3g | 2 | 0.6767352 | 18.41490 | 148526.199 | 93.12 |
| ^1B3g | 3 | 0.7687862 | 20.91974 | 168729.069 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4514637 | 12.28495 | 99084.821 | 98.65 |
| ^3B3g | 2 | 0.6700641 | 18.23337 | 147062.063 | 98.03 |
| ^3B3g | 3 | 0.7629901 | 20.76202 | 167456.978 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6075148 | 16.53132 | 133334.076 | 97.17 |
| ^1Au | 2 | 0.6153737 | 16.74517 | 135058.924 | 95.88 |
| ^1Au | 3 | 0.9795309 | 26.65439 | 214982.185 | 93.57 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5746883 | 15.63806 | 126129.501 | 99.25 |
| ^3Au | 2 | 0.6022538 | 16.38816 | 132179.425 | 98.75 |
| ^3Au | 3 | 0.9588091 | 26.09052 | 210434.267 | 57.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4550045243
2 ^1Ag -108.4122260643
3 ^1Ag -108.3574591703
1 ^3Ag -108.5109515950
2 ^3Ag -108.4348244860
3 ^3Ag -108.3635815908
1 ^1B3u -108.5002268595
2 ^1B3u -108.4441907766
3 ^1B3u -108.3448141763
1 ^3B3u -108.5886373225
2 ^3B3u -108.4553293196
3 ^3B3u -108.3545852918
1 ^1B2u -108.5002268595
2 ^1B2u -108.4441907766
3 ^1B2u -108.3448141763
1 ^3B2u -108.5886373225
2 ^3B2u -108.4553293196
3 ^3B2u -108.3545852918
1 ^1B1g -108.3143534337
2 ^1B1g -108.3103214913
3 ^1B1g -108.1319874993
1 ^3B1g -108.3221940728
2 ^3B1g -108.3092347769
3 ^3B1g -108.1035630514
1 ^1B1u -108.4690883581
2 ^1B1u -108.4639965523
3 ^1B1u -108.4324361220
1 ^3B1u -108.5451798891
2 ^3B1u -108.5046901201
3 ^3B1u -108.4946009953
1 ^1B2g -108.5762874921
2 ^1B2g -108.4026348937
3 ^1B2g -108.3105838423
1 ^3B2g -108.6279063900
2 ^3B2g -108.4093059880
3 ^3B2g -108.3163799166
1 ^1B3g -108.5762874921
2 ^1B3g -108.4026348937
3 ^1B3g -108.3105838423
1 ^3B3g -108.6279063900
2 ^3B3g -108.4093059880
3 ^3B3g -108.3163799166
1 ^1Au -108.4718552998
2 ^1Au -108.4639963166
3 ^1Au -108.0998391377
1 ^3Au -108.5046817608
2 ^3Au -108.4771162776
3 ^3Au -108.1205609805
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 48046.220 12063.343
Date and time (Linux) : Thu Jan 23 02:51:38 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 20 minutes 51 seconds
Total wall time used in DALTON: 3 hours 21 minutes 5 seconds
Date and time (Linux) : Thu Jan 23 02:51:38 2020
Host name : nazare095.cluster
Reference in New Issue View Git Blame Copy Permalink