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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:25:05 2020
Host name : nazare091.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
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 1.400
*******************************************************************
*********** 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 0.70000000 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 0.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
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: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.842835 0.000000 1.000000 0.000000
IC 3.842835 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131512.03 MHz ( 4.386769 cm-1)
@ Nuclear repulsion energy : 35.000000000000 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
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 2.25 seconds
Total CPU time used in HERMIT: 2.43 seconds
Total wall time used in HERMIT: 0.62 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
-15.872666 -1.439216 -0.347950
Huckel EHT eigenvalues for symmetry : 2
-0.730317
Huckel EHT eigenvalues for symmetry : 3
-0.730317
Huckel EHT eigenvalues for symmetry : 5
-15.739831 -0.777219 -0.100718
Huckel EHT eigenvalues for symmetry : 6
-0.287083
Huckel EHT eigenvalues for symmetry : 7
-0.287083
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:25:05 2020
Host name : nazare091.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
-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 0.22 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -107.301220122 5.55D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.973155
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.085543779 1.52D+00 -7.84D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.933166
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.146808744 2.08D-01 -6.13D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950392
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.150202426 5.18D-02 -3.39D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950289
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.150453881 5.36D-03 -2.51D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950505
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.150457041 6.20D-04 -3.16D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950513
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.150457080 7.71D-05 -3.88D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950514
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.150457080 1.12D-05 -6.70D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950514
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.150457080 9.17D-07 -9.32D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.150457080499 9.17D-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 -15.59238279 -1.66717404 -0.66097795 0.30094545 0.38895816
0.78281555 1.07139085 1.21750973 1.70650876 2.54403887
2.60565201 3.04851891 3.17548039 3.53446839 5.14995713
6.60130363 6.72306051 7.37457729 7.83058578 8.73214067
9.14398724 9.86568831 9.97232398
2 B3u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818
2.75063360 3.07443062 4.11597930 7.02898673 7.12014924
8.64466055 8.65016739 8.92712919 11.35085213 14.32937894
26.45283847
3 B2u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818
2.75063360 3.07443062 4.11597930 7.02898673 7.12014924
8.64466055 8.65016739 8.92712919 11.35085213 14.32937894
26.45283847
4 B1g 0.78281555 2.54403887 3.17548039 6.72306051 7.37457729
8.73214067 9.97232398 10.25749429
5 B1u -15.52765545 -0.64364482 0.27728479 0.62124789 0.99645010
1.17811143 1.45516829 2.11334791 2.70737855 2.89232693
3.61782556 3.83447377 4.43750201 4.47544210 6.46244725
7.56527786 7.80444473 7.86838386 8.27928338 9.94239414
9.97666514 13.12454785
6 B2g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805
3.14084282 3.67945060 5.73055823 8.34482177 8.48829950
8.90113472 10.03681791 10.73507805 14.87032946 18.98127422
28.61907431
7 B3g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805
3.14084282 3.67945060 5.73055823 8.34482177 8.48829950
8.90113472 10.03681791 10.73507805 14.87032946 18.98127422
28.61907431
8 Au 1.17811143 2.89232693 4.43750201 7.80444473 7.86838386
9.97666514 13.35690874 14.91786836
E(LUMO) : 0.27728479 au (symmetry 5)
- E(HOMO) : -0.64364482 au (symmetry 5)
------------------------------------------
gap : 0.92092961 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.508 0.259
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.150457080499
@ Nuclear repulsion: 35.000000000000
@ Electronic energy: -143.150457080499
@ Final gradient norm: 0.000000916627
Date and time (Linux) : Thu Jan 23 20:25:06 2020
Host name : nazare091.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7070 -0.0197 0.0015 -0.0917 0.0160 -0.0000 0.1068
2 N :s 0.0196 0.8191 0.1239 -0.1523 -0.0253 -0.0000 0.7334
3 N :s 0.0028 -0.0257 -0.0130 0.7505 -0.7645 -0.0000 -2.4403
4 N :s -0.0056 -0.2260 0.1306 -0.0710 -0.5597 0.0000 -0.8492
5 N :s -0.0057 -0.1991 0.2425 -2.9931 0.9676 0.0000 2.5337
6 N :pz -0.0209 -0.6087 0.8174 0.2292 0.1552 0.0000 -0.2403
7 N :pz 0.0046 0.0342 -0.0215 -0.1582 -0.1925 -0.0000 0.2355
8 N :pz 0.0101 0.2544 -0.1994 0.7026 0.5206 -0.0000 -1.5466
9 N :pz 0.0051 0.1395 -0.1032 -0.3499 -2.6356 -0.0000 -2.4889
10 N :dxx -0.0013 -0.0030 0.0041 0.0307 -0.0096 -0.0837 -0.0521
11 N :dyy -0.0013 -0.0030 0.0041 0.0307 -0.0096 0.0837 -0.0521
12 N :dzz 0.0026 0.0144 -0.0143 0.0230 -0.0010 0.0000 0.0082
13 N :dxx 0.0001 -0.0041 0.0020 0.0567 -0.0319 0.3686 -0.1235
14 N :dyy 0.0001 -0.0041 0.0020 0.0567 -0.0319 -0.3686 -0.1235
15 N :dzz -0.0096 -0.0120 0.0198 0.0884 -0.0718 -0.0000 -0.1491
16 N :dxx -0.0002 -0.0013 -0.0082 0.5399 -0.3802 -0.3079 -1.1816
17 N :dyy -0.0002 -0.0013 -0.0082 0.5399 -0.3802 0.3079 -1.1816
18 N :dzz -0.0004 0.0008 -0.0114 0.6921 0.2577 0.0000 0.8991
19 N :fxxz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 0.0025 -0.0035
20 N :fyyz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 -0.0025 -0.0035
21 N :fzzz -0.0001 -0.0021 0.0011 -0.0087 -0.0074 0.0000 -0.0110
22 N :fxxz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 0.0004 0.0905
23 N :fyyz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 -0.0004 0.0905
24 N :fzzz 0.0005 -0.0069 0.0046 -0.1033 -0.1771 0.0000 -0.1706
25 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 -0.0353 -0.0219
26 N :g500 -0.0003 -0.0000 0.0002 0.0183 -0.0132 0.0000 -0.0438
27 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 -0.0390 -0.0142
28 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 0.0353 -0.0219
29 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 0.0390 -0.0142
30 N :g500 0.0008 0.0025 -0.0033 0.0071 0.0075 0.0000 0.0200
Orbital 8 9 10 11 12 13
1 N :s 0.1874 -0.0824 -0.0000 0.1333 0.3447 0.0000
2 N :s 1.0885 -0.2900 -0.0000 0.1671 0.8057 0.0000
3 N :s -0.9520 1.9550 0.0000 -5.1777 -2.7672 -0.0000
4 N :s 4.0772 8.7303 -0.0000 7.0130 6.6837 0.0000
5 N :s 2.4612 -0.8276 -0.0000 2.0728 2.1344 0.0000
6 N :pz 0.5116 -0.2652 -0.0000 0.2787 -0.3439 0.0000
7 N :pz -0.4281 -6.1290 0.0000 -2.7521 0.4323 0.0000
8 N :pz 2.0010 25.7908 0.0000 9.4780 -2.1982 -0.0000
9 N :pz 1.0998 1.3477 0.0000 -1.6007 0.6852 0.0000
10 N :dxx -0.0517 0.0202 0.1743 -0.0751 -0.1323 -0.0824
11 N :dyy -0.0517 0.0202 -0.1743 -0.0751 -0.1323 0.0824
12 N :dzz -0.0602 0.0686 -0.0000 -0.0165 -0.1189 0.0000
13 N :dxx -0.1199 -0.0821 -1.1559 -0.3324 -0.2903 0.6452
14 N :dyy -0.1199 -0.0821 1.1559 -0.3324 -0.2903 -0.6452
15 N :dzz -0.2300 -0.6721 0.0000 -0.7673 -0.4367 -0.0000
16 N :dxx -0.6537 0.7693 0.2565 -1.1195 -0.9068 -0.1142
17 N :dyy -0.6537 0.7693 -0.2565 -1.1195 -0.9068 0.1142
18 N :dzz -2.3812 -4.4569 -0.0000 -0.6861 -1.6947 -0.0000
19 N :fxxz 0.0079 -0.0837 -0.0081 -0.0695 0.0473 -0.0403
20 N :fyyz 0.0079 -0.0837 0.0081 -0.0695 0.0473 0.0403
21 N :fzzz 0.0280 0.0241 -0.0000 -0.0214 0.0653 0.0000
22 N :fxxz -0.0859 -2.3364 0.1301 -1.0935 0.3882 0.3732
23 N :fyyz -0.0859 -2.3364 -0.1301 -1.0935 0.3882 -0.3732
24 N :fzzz 0.1096 -1.7662 0.0000 -1.4596 0.7182 0.0000
25 N :g500 -0.0155 0.0056 0.0882 -0.0456 -0.0389 -0.0338
26 N :g500 -0.0310 0.0111 0.0000 -0.0912 -0.0777 0.0000
27 N :g500 -0.0300 0.0420 0.0974 -0.0159 -0.0756 -0.0467
28 N :g500 -0.0155 0.0056 -0.0882 -0.0456 -0.0389 0.0338
29 N :g500 -0.0300 0.0420 -0.0974 -0.0159 -0.0756 0.0467
30 N :g500 -0.0339 -0.0377 -0.0000 0.0196 -0.0609 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7501 -0.2361 0.2084 0.6406 -0.0000 0.0631 -0.5958
2 N :px -0.0200 0.6274 0.6836 1.8654 0.0000 0.0409 2.0879
3 N :px -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119
4 N :px -0.1205 1.0260 0.5289 0.5838 0.0000 0.3025 0.6905
5 N :dxz -0.0192 0.0028 -0.1585 0.0654 -0.0000 -0.2445 0.0452
6 N :dxz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097
7 N :dxz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603
8 N :fxxx -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695
9 N :fxyy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695
10 N :fxzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762
11 N :fxxx 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624
12 N :fxyy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624
13 N :fxzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414
14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150
15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150
16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567
Orbital 8 9 10 11
1 N :px 0.3271 -0.9914 0.0000 1.7756
2 N :px 1.2709 0.6371 -0.0000 0.6443
3 N :px -0.1684 4.3775 -0.0000 -3.0502
4 N :px -0.1299 -0.0340 -0.0000 -0.3355
5 N :dxz 0.0672 1.2885 0.0000 -0.1426
6 N :dxz -0.1081 -6.3730 -0.0000 -1.0928
7 N :dxz 0.8983 0.9595 0.0000 0.5123
8 N :fxxx -0.0037 -0.0131 -0.0348 -0.1449
9 N :fxyy -0.0037 -0.0131 0.1045 -0.1449
10 N :fxzz 0.0338 -0.0469 -0.0000 0.2693
11 N :fxxx 0.2286 -0.4749 0.0353 0.4623
12 N :fxyy 0.2286 -0.4749 -0.1060 0.4623
13 N :fxzz -1.0910 -1.0223 0.0000 -0.2659
14 N :g500 0.0334 0.5103 0.1152 0.0887
15 N :g500 0.0334 0.5103 -0.3456 0.0887
16 N :g500 0.1276 0.9770 0.0000 0.2963
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7501 -0.2361 0.2084 0.6406 0.0000 0.0631 -0.5958
2 N :py -0.0200 0.6274 0.6836 1.8654 -0.0000 0.0409 2.0879
3 N :py -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119
4 N :py -0.1205 1.0260 0.5289 0.5838 -0.0000 0.3025 0.6905
5 N :dyz -0.0192 0.0028 -0.1585 0.0654 0.0000 -0.2445 0.0452
6 N :dyz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097
7 N :dyz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603
8 N :fxxy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695
9 N :fyyy -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695
10 N :fyzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762
11 N :fxxy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624
12 N :fyyy 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624
13 N :fyzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414
14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150
15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150
16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567
Orbital 8 9 10 11
1 N :py 0.3271 -0.9914 -0.0000 1.7756
2 N :py 1.2709 0.6371 0.0000 0.6443
3 N :py -0.1684 4.3775 -0.0000 -3.0502
4 N :py -0.1299 -0.0340 0.0000 -0.3355
5 N :dyz 0.0672 1.2885 -0.0000 -0.1426
6 N :dyz -0.1081 -6.3730 0.0000 -1.0928
7 N :dyz 0.8983 0.9595 -0.0000 0.5123
8 N :fxxy -0.0037 -0.0131 0.1045 -0.1449
9 N :fyyy -0.0037 -0.0131 -0.0348 -0.1449
10 N :fyzz 0.0338 -0.0469 -0.0000 0.2693
11 N :fxxy 0.2286 -0.4749 -0.1060 0.4623
12 N :fyyy 0.2286 -0.4749 0.0353 0.4623
13 N :fyzz -1.0910 -1.0223 0.0000 -0.2659
14 N :g500 0.0334 0.5103 -0.3456 0.0887
15 N :g500 0.0334 0.5103 0.1152 0.0887
16 N :g500 0.1276 0.9770 -0.0000 0.2963
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1673 -0.3486 -0.1648 -0.0000 1.7186 0.9301 1.8470
2 N :dxy -0.7371 2.3117 1.2904 0.0000 -7.3859 -4.1544 -6.4315
3 N :dxy 0.6158 -0.5131 -0.2284 0.0000 0.5736 0.2912 0.4067
4 N :fxyz -0.0049 0.0163 -0.0805 -0.0000 -0.2783 0.7418 -0.0483
5 N :fxyz -0.0009 -0.2602 0.7465 0.0000 0.0437 -0.5349 0.1494
6 N :g500 0.0705 -0.1764 -0.0675 -0.1828 0.7162 0.3625 0.7630
7 N :g500 0.0705 -0.1764 -0.0675 0.1828 0.7162 0.3625 0.7630
8 N :g500 0.0779 -0.1947 -0.0933 -0.0000 0.9811 0.7246 0.2072
Orbital 8
1 N :dxy -1.7277
2 N :dxy 11.6049
3 N :dxy -0.5711
4 N :fxyz -0.0200
6 N :g500 -1.3169
7 N :g500 -1.3169
8 N :g500 -1.2664
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7108 -0.0032 0.0399 0.0899 -0.0530 -0.0000 -0.1594
2 N :s 0.0128 0.5581 0.3584 0.2290 0.1087 0.0000 -0.8056
3 N :s 0.0009 0.0076 0.9432 -2.9459 -3.3492 0.0000 5.1072
4 N :s 0.0049 -0.0263 15.4381 -25.1842 -47.4172 0.0000 30.7304
5 N :s -0.0067 -0.0914 22.5271 64.0406 -12.9506 -0.0000 -57.5534
6 N :pz -0.0121 0.3931 0.1570 -0.1623 0.0990 0.0000 -0.2855
7 N :pz 0.0100 -0.0148 0.1780 -2.2371 -1.1075 0.0000 4.2354
8 N :pz -0.0108 0.0067 -11.7811 19.5395 35.9372 -0.0000 -31.9809
9 N :pz 0.0032 0.0306 -6.7528 -12.6211 4.7102 0.0000 10.3531
10 N :dxx -0.0012 0.0016 -0.0124 -0.0231 0.0268 -0.0560 0.0440
11 N :dyy -0.0012 0.0016 -0.0124 -0.0231 0.0268 0.0560 0.0440
12 N :dzz 0.0005 0.0008 -0.0260 -0.0770 0.0331 0.0000 0.1280
13 N :dxx -0.0002 0.0016 -0.0497 -0.2570 0.0532 0.1684 0.5005
14 N :dyy -0.0002 0.0016 -0.0497 -0.2570 0.0532 -0.1684 0.5005
15 N :dzz -0.0064 0.0102 0.7267 -0.2896 -1.9278 -0.0000 0.3140
16 N :dxx 0.0009 0.0120 0.0842 -3.4952 -1.3129 -0.9192 5.3855
17 N :dyy 0.0009 0.0120 0.0842 -3.4952 -1.3129 0.9192 5.3855
18 N :dzz 0.0017 0.0016 1.6024 -4.7600 -5.6800 0.0000 6.3768
19 N :fxxz -0.0000 0.0009 0.0201 -0.0075 -0.0503 0.0045 0.0110
20 N :fyyz -0.0000 0.0009 0.0201 -0.0075 -0.0503 -0.0045 0.0110
21 N :fzzz -0.0000 -0.0003 -0.0107 -0.0427 0.0138 0.0000 0.0851
22 N :fxxz 0.0019 0.0006 0.5136 -1.3337 -1.6948 0.2154 2.3869
23 N :fyyz 0.0019 0.0006 0.5136 -1.3337 -1.6948 -0.2154 2.3869
24 N :fzzz 0.0019 -0.0003 0.3873 -1.2334 -1.3426 0.0000 2.2529
25 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 -0.0217 -0.0039
26 N :g500 -0.0003 0.0007 -0.0072 0.0041 0.0198 0.0000 -0.0078
27 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 -0.0496 0.1702
28 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 0.0217 -0.0039
29 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 0.0496 0.1702
30 N :g500 0.0005 -0.0005 -0.0183 -0.0622 0.0240 0.0000 0.1163
Orbital 8 9 10 11 12
1 N :s 0.1917 -0.1751 -0.0000 -0.0408 -0.3454
2 N :s 1.2551 -0.5929 -0.0000 -0.2123 -0.6640
3 N :s 2.9500 10.4266 -0.0000 6.9059 2.6964
4 N :s 66.3529 54.2668 -0.0000 -22.0971 -54.8043
5 N :s 25.5201 -39.3515 0.0000 5.9570 -36.4716
6 N :pz -0.0060 1.0093 -0.0000 0.0443 -0.5790
7 N :pz 0.3339 8.4512 -0.0000 -2.0313 4.8479
8 N :pz -47.5724 -69.5035 0.0000 7.5720 20.6780
9 N :pz -6.4613 5.5584 -0.0000 -1.1541 7.4253
10 N :dxx -0.0498 0.0269 0.0676 0.0181 0.1578
11 N :dyy -0.0498 0.0269 -0.0676 0.0181 0.1578
12 N :dzz -0.1406 0.2256 -0.0000 0.0055 0.3047
13 N :dxx -0.2782 0.7965 -0.2099 0.0431 1.1726
14 N :dyy -0.2782 0.7965 0.2099 0.0431 1.1726
15 N :dzz 2.9934 1.5926 0.0000 1.5822 -3.8974
16 N :dxx -0.0031 6.6983 0.9311 -0.3927 3.1898
17 N :dyy -0.0031 6.6983 -0.9311 -0.3927 3.1898
18 N :dzz 5.4993 10.3042 -0.0000 -0.4245 -0.5948
19 N :fxxz 0.0785 0.0443 -0.0276 0.0480 -0.1013
20 N :fyyz 0.0785 0.0443 0.0276 0.0480 -0.1013
21 N :fzzz -0.0576 0.1446 -0.0000 -0.0305 0.2008
22 N :fxxz 1.9045 5.2929 -0.8507 1.0844 0.4072
23 N :fyyz 1.9045 5.2929 0.8507 1.0844 0.4072
24 N :fzzz 1.4159 4.8372 -0.0000 -0.4824 0.8483
25 N :g500 -0.0166 -0.0203 0.0337 0.0249 0.0261
26 N :g500 -0.0332 -0.0406 -0.0000 0.0498 0.0523
27 N :g500 -0.1197 0.2735 0.1274 -0.1267 0.3741
28 N :g500 -0.0166 -0.0203 -0.0337 0.0249 0.0261
29 N :g500 -0.1197 0.2735 -0.1274 -0.1267 0.3741
30 N :g500 -0.0922 0.1910 -0.0000 -0.0121 0.2708
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889
2 N :px 0.2732 0.5808 0.4709 -4.5546 2.3722 -0.0000 4.5178
3 N :px -0.2745 -0.5075 -13.6623 34.0821 -0.1297 0.0000 -31.8346
4 N :px 2.2723 3.0403 -2.8934 0.3564 2.1581 0.0000 0.1584
5 N :dxz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254
6 N :dxz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019
7 N :dxz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 -0.0000 4.9497
8 N :fxxx 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279
9 N :fxyy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279
10 N :fxzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071
11 N :fxxx 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583
12 N :fxyy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583
13 N :fxzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 -0.0000 1.7078
14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336
15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336
16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361
Orbital 8 9 10
1 N :px -1.2043 -1.4108 -0.0000
2 N :px -4.0478 -3.5118 -0.0000
3 N :px 3.7706 -0.4569 0.0000
4 N :px -1.1229 -0.2153 0.0000
5 N :dxz 0.2626 -0.7491 0.0000
6 N :dxz 2.8154 8.8321 -0.0000
7 N :dxz 1.9516 1.2969 -0.0000
8 N :fxxx -0.0749 0.0537 0.0823
9 N :fxyy -0.0749 0.0537 -0.2469
10 N :fxzz -0.2247 -0.7076 0.0000
11 N :fxxx -1.0171 -0.3263 -0.1594
12 N :fxyy -1.0171 -0.3263 0.4781
13 N :fxzz -2.2549 -1.4193 -0.0000
14 N :g500 0.1018 -0.8326 0.1896
15 N :g500 0.1018 -0.8326 -0.5689
16 N :g500 0.2108 -0.1233 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889
2 N :py 0.2732 0.5808 0.4709 -4.5546 2.3722 0.0000 4.5178
3 N :py -0.2745 -0.5075 -13.6623 34.0821 -0.1297 -0.0000 -31.8346
4 N :py 2.2723 3.0403 -2.8934 0.3564 2.1581 -0.0000 0.1584
5 N :dyz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254
6 N :dyz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019
7 N :dyz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 0.0000 4.9497
8 N :fxxy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279
9 N :fyyy 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279
10 N :fyzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071
11 N :fxxy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583
12 N :fyyy 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583
13 N :fyzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 0.0000 1.7078
14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336
15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336
16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361
Orbital 8 9 10
1 N :py -1.2043 -1.4108 -0.0000
2 N :py -4.0478 -3.5118 -0.0000
3 N :py 3.7706 -0.4569 0.0000
4 N :py -1.1229 -0.2153 0.0000
5 N :dyz 0.2626 -0.7491 -0.0000
6 N :dyz 2.8154 8.8321 0.0000
7 N :dyz 1.9516 1.2969 -0.0000
8 N :fxxy -0.0749 0.0537 -0.2469
9 N :fyyy -0.0749 0.0537 0.0823
10 N :fyzz -0.2247 -0.7076 -0.0000
11 N :fxxy -1.0171 -0.3263 0.4781
12 N :fyyy -1.0171 -0.3263 -0.1594
13 N :fyzz -2.2549 -1.4193 -0.0000
14 N :g500 0.1018 -0.8326 -0.5689
15 N :g500 0.1018 -0.8326 0.1896
16 N :g500 0.2108 -0.1233 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1121 -0.1351 0.0626 0.0000 -0.4253 0.2201 0.3561
2 N :dxy -0.3367 0.4198 1.4595 -0.0000 -0.1958 2.2144 -4.8218
3 N :dxy 1.8385 -1.8622 0.9328 -0.0000 -1.1222 -0.3569 -0.3989
4 N :fxyz -0.0089 0.0551 -0.0640 0.0000 0.1413 0.1574 1.7792
5 N :fxyz -0.4308 1.7014 -1.9040 0.0000 1.7188 0.7284 1.4661
6 N :g500 0.0434 -0.0675 0.0509 0.2352 -0.0622 -0.3814 0.3655
7 N :g500 0.0434 -0.0675 0.0509 -0.2352 -0.0622 -0.3814 0.3655
8 N :g500 0.0992 -0.2549 0.2090 -0.0000 -0.9656 -0.5731 -0.6661
Orbital 8
1 N :dxy -4.5026
2 N :dxy 22.6378
3 N :dxy -0.8140
4 N :fxyz 0.0613
5 N :fxyz -1.5381
6 N :g500 -2.2678
7 N :g500 -2.2678
8 N :g500 -1.9905
Total CPU time used in SIRIUS : 0.57 seconds
Total wall time used in SIRIUS : 0.27 seconds
Date and time (Linux) : Thu Jan 23 20:25:06 2020
Host name : nazare091.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -108.5734655597250651
Iter. 1: Coupled cluster CC2 energy : -108.5734210472603394
Iter. 2: Coupled cluster CC2 energy : -108.5750258167495303
Iter. 3: Coupled cluster CC2 energy : -108.5751682928350306
Iter. 4: Coupled cluster CC2 energy : -108.5751382113076460
Iter. 5: Coupled cluster CC2 energy : -108.5751369139888567
Iter. 6: Coupled cluster CC2 energy : -108.5751379957231677
Iter. 7: Coupled cluster CC2 energy : -108.5751379479062848
Iter. 8: Coupled cluster CC2 energy : -108.5751379165694317
Iter. 9: Coupled cluster CC2 energy : -108.5751379186471297
CC2 energy converged to within 0.10D-07 is -108.575137918647
Final 2-norm of the CC vector function: 2.05388345D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1504570805
Total MP2 energy: -108.5734655597
Total CC2 energy: -108.5751379186
+--------------------------------------------+
! 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: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6374005870 17.3445522696
2 0.6465533143 17.5936106480
3 0.7277011896 19.8017566595
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.937737331606584
@@ 1 2 -107.928584604332301
@@ 1 3 -107.847436729074815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7728 %
Double Excitation Contribution : 4.2272 %
||T1||/||T2|| : 4.7599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.747075 |
| 1 1 | 2 3 | 56 | | -0.247471 |
| 5 5 | 1 2 | 140 | | -0.574652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.045742 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.046997 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.050372 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.046997 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.050372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195727
Printed all double excitations greater than 0.041120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5496 %
Double Excitation Contribution : 3.4504 %
||T1||/||T2|| : 5.2898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.638694 |
| 5 5 | 1 2 | 140 | | 0.727192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.039715 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076372 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.040407 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.049964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5395 %
Double Excitation Contribution : 4.4605 %
||T1||/||T2|| : 4.6281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.929374 |
| 5 5 | 1 2 | 140 | | -0.217631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071978 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.045404 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049810 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.054096 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049810 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.054096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042240
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5712538662 15.5446084337
2 0.6323151985 17.2061718080
3 0.7164042034 19.4943500291
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.003884052480885
@@ 1 2 -107.942822720152080
@@ 1 3 -107.858733715220183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2653 %
Double Excitation Contribution (+/-): 0.2394 % / 0.4952 %
||T1||/||T2|| : 11.6240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.779453 |
| 5 5 | 1 2 | 140 | | 0.585874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.004065 |
| 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.004016 |
| 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003540 |
| 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | -0.003643 |
| 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003890 |
| 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005848 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.013025 |
| 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.004570 |
| 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | -0.003898 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.003828 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.004247 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.003762 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.013647 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.012206 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.005428 |
| 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | 0.008910 |
| 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | 0.009253 |
| 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | -0.003830 |
| 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | -0.004024 |
| 2 1 2 1 | 1 2 1 3 | 82 56 | (+) 3377 | -0.003855 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | (+) 3378 | 0.003926 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.003828 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.004247 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.003762 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.013647 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.012206 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.005428 |
| 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | 0.008910 |
| 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | 0.009253 |
| 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | -0.003830 |
| 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | -0.004024 |
| 3 1 3 1 | 1 2 1 3 | 97 56 | (+) 4712 | -0.003855 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | (+) 4713 | -0.003926 |
| 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | -0.003812 |
| 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | -0.004325 |
| 5 1 5 1 | 6 1 2 2 | 145 28 | (+) 10468 | -0.004431 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.012573 |
| 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003634 |
| 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007949 |
| 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | 0.005727 |
| 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | 0.008679 |
| 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | -0.008465 |
| 5 1 5 1 | 6 1 2 3 | 145 55 | (+) 10495 | 0.004291 |
| 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | 0.005281 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | 0.005077 |
| 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | -0.004062 |
| 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.010111 |
| 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.009557 |
| 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.007801 |
| 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | 0.003645 |
| 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | 0.004456 |
| 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | -0.005291 |
| 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.009557 |
| 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.007801 |
| 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | 0.003645 |
| 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | 0.004456 |
| 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | -0.005291 |
| 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | -0.006313 |
| 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.007762 |
| 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | -0.006003 |
| 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.003937 |
| 1 2 2 1 | 3 1 1 3 | 48 31 | (-) 15187 | -0.004187 |
| 4 2 3 1 | 1 1 1 3 | 73 31 | (+) 16687 | 0.003926 |
| 4 2 3 1 | 1 1 1 3 | 73 31 | (-) 16687 | 0.004187 |
| 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.005784 |
| 6 2 5 1 | 1 1 2 3 | 97 31 | (-) 18715 | 0.005316 |
| 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004715 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.008461 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | 0.007267 |
| 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | 0.010428 |
| 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | -0.006228 |
| 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.005081 |
| 6 1 5 2 | 4 1 2 1 | 100 46 | (+) 19024 | 0.003511 |
| 4 3 2 1 | 1 1 1 3 | 46 31 | (+) 21422 | 0.003926 |
| 4 3 2 1 | 1 1 1 3 | 46 31 | (-) 21422 | 0.004187 |
| 1 3 3 1 | 3 1 1 3 | 56 31 | (-) 21927 | 0.004187 |
| 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.005784 |
| 7 3 5 1 | 1 1 2 3 | 97 31 | (-) 25043 | 0.005316 |
| 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004715 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.008461 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | 0.007267 |
| 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | 0.010428 |
| 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | -0.006228 |
| 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.005081 |
| 7 1 5 3 | 4 1 2 1 | 100 54 | (+) 25360 | 0.003511 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | -0.004116 |
| 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | -0.005881 |
| 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.004731 |
| 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.004280 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.004081 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.007915 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.006444 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.010278 |
| 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | -0.003594 |
| 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | -0.004117 |
| 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.004280 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.004081 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.007915 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.006444 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.010278 |
| 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | -0.003594 |
| 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | -0.004117 |
| 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | 0.003943 |
| 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.005476 |
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.006129 |
| 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | 0.009257 |
| 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | -0.007124 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.013740 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.016633 |
| 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.006215 |
| 1 6 5 2 | 1 4 2 1 | 144 88 | (-) 39553 | 0.004140 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.013740 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.016633 |
| 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.006215 |
| 1 7 5 3 | 1 4 2 1 | 144 104 | (-) 39569 | 0.004140 |
| 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.007023 |
| 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | 0.007230 |
| 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | -0.004634 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004852 |
| 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.004867 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004852 |
| 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.004867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.4314 % / 1.0537 %
||T1||/||T2|| : 8.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.570737 |
| 1 1 | 2 3 | 56 | | 0.348452 |
| 5 5 | 1 2 | 140 | | 0.723824 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.034637 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.025074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4640 %
Double Excitation Contribution (+/-): 0.4501 % / 1.0859 %
||T1||/||T2|| : 8.0065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.916704 |
| 5 5 | 1 2 | 140 | | -0.307781 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025791 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.026952 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.026814 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.026814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024787
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6087518689 16.5649809923
2 0.6355810455 17.2950400258
3 0.8172272371 22.2378843350
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.966386049779558
@@ 2 2 -107.939556873141697
@@ 2 3 -107.757910681567466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3460 %
Double Excitation Contribution : 3.6540 %
||T1||/||T2|| : 5.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.952043 |
| 6 5 | 2 2 | 98 | | -0.202484 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.043003 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.060353 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.055096 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.046473 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.052352 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.047028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9935 %
Double Excitation Contribution : 4.0065 %
||T1||/||T2|| : 4.8949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.968819 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.076094 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.043214 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.047341 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.052895 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.047564 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.053035 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.045179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7283 %
Double Excitation Contribution : 3.2717 %
||T1||/||T2|| : 5.4374
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 | 46 | | 0.965702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.042726 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.052489 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.060693 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.048579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036176
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5251694542 14.2905877943
2 0.6256901894 17.0258961399
3 0.8073423692 21.9689033961
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.049968464421667
@@ 2 2 -107.949447729258338
@@ 2 3 -107.767795549491439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1861 %
Double Excitation Contribution (+/-): 0.2049 % / 0.6090 %
||T1||/||T2|| : 11.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.917499 |
| 6 5 | 2 2 | 98 | | -0.362684 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021274 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.020429 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023410 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.019112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7569 %
Double Excitation Contribution (+/-): 0.3471 % / 0.8960 %
||T1||/||T2|| : 8.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.976044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.025350 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.023681 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026160 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.023637 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.026395 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | -0.022594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8847 %
Double Excitation Contribution (+/-): 0.3460 % / 0.7693 %
||T1||/||T2|| : 9.4159
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 | 46 | | 0.959011 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.022951 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025048 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.023857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021122
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6087518689 16.5649809923
2 0.6355810455 17.2950400258
3 0.8172272371 22.2378843350
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.966386049779544
@@ 3 2 -107.939556873142010
@@ 3 3 -107.757910681567452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3460 %
Double Excitation Contribution : 3.6540 %
||T1||/||T2|| : 5.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.952043 |
| 7 5 | 2 2 | 98 | | -0.202484 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.043003 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.046473 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.052352 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.060353 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.055096 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.047028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9935 %
Double Excitation Contribution : 4.0065 %
||T1||/||T2|| : 4.8949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.968819 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.076094 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.043214 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.047564 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.053035 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.047341 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.052895 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.045179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7283 %
Double Excitation Contribution : 3.2717 %
||T1||/||T2|| : 5.4374
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 | 54 | | 0.965702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.042726 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.052489 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.048579 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.060693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196701
Printed all double excitations greater than 0.036176
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5251694542 14.2905877943
2 0.6256901894 17.0258961399
3 0.8073423692 21.9689033961
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.049968464421653
@@ 3 2 -107.949447729258623
@@ 3 3 -107.767795549491424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1861 %
Double Excitation Contribution (+/-): 0.2049 % / 0.6090 %
||T1||/||T2|| : 11.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.917499 |
| 7 5 | 2 2 | 98 | | -0.362684 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.020429 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023410 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021274 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.019112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7569 %
Double Excitation Contribution (+/-): 0.3471 % / 0.8960 %
||T1||/||T2|| : 8.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.976044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.025350 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.023637 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026395 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.023681 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.026160 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | -0.022594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8847 %
Double Excitation Contribution (+/-): 0.3460 % / 0.7693 %
||T1||/||T2|| : 9.4159
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 | 54 | | 0.959011 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.022951 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.023857 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021122
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8336113640 22.6837191088
2 0.8380630102 22.8048545636
3 1.0092086346 27.4619639049
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.741526554601592
@@ 4 2 -107.737074908415337
@@ 4 3 -107.565929284016832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8382 %
Double Excitation Contribution : 3.1618 %
||T1||/||T2|| : 5.5342
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 | 40 | | 0.691704 |
| 3 2 | 1 1 | 25 | | 0.691704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.039449 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042709 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039892 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039892 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042709 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9022 %
Double Excitation Contribution : 3.0978 %
||T1||/||T2|| : 5.5930
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 | 40 | | 0.692476 |
| 3 2 | 1 1 | 25 | | -0.692476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.039503 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037677 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037677 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037677 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037677 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3123 %
Double Excitation Contribution : 3.6877 %
||T1||/||T2|| : 5.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.977841 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.052071 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.044390 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.050373 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.042884 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.044390 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.050373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196278
Printed all double excitations greater than 0.038407
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8253324342 22.4584379686
2 0.8390918954 22.8328519540
3 0.9941639291 27.0525766437
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.749805484423916
@@ 4 2 -107.736046023219060
@@ 4 3 -107.580973989500620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9983 %
Double Excitation Contribution (+/-): 0.2933 % / 0.7084 %
||T1||/||T2|| : 9.9413
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 | 40 | | 0.696891 |
| 3 2 | 1 1 | 25 | | 0.696891 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006080 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005636 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004408 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006528 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006368 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004936 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004597 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.006877 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004507 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007479 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007911 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.007083 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004408 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006528 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004936 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006368 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006080 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005636 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005278 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007160 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005278 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006572 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.007676 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004575 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004597 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.006877 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007911 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004507 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007479 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007083 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006572 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.007676 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004575 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013833 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019539 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008351 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008297 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.005706 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009591 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010761 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.004345 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005277 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012844 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016123 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005930 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007517 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008753 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011260 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004446 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006037 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017575 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008412 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010543 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004121 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005323 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | 0.004312 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.007364 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005658 |
| 2 1 3 1 | 14 4 1 3 | 53 58 | (+) 16587 | -0.004090 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016158 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.006837 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006724 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011234 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010746 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004984 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016158 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006724 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010746 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012844 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016123 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005930 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007517 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008753 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011260 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004446 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006037 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005323 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004312 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007364 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005658 |
| 3 2 2 2 | 14 13 1 1 | 38 94 | (+) 19092 | -0.004090 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017575 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008412 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010543 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004121 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013833 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019539 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008351 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008297 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.005706 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009591 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010761 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.004345 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005277 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004984 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.006837 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011234 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007127 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006594 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.007127 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.006594 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.004255 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.004003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9164 %
Double Excitation Contribution (+/-): 0.3068 % / 0.7768 %
||T1||/||T2|| : 9.5544
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 | 40 | | 0.699712 |
| 3 2 | 1 1 | 25 | | -0.699712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.007321 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 3376 | 0.004260 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006186 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005709 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006186 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005709 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004696 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.007036 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004591 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007616 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008393 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.007388 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006186 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005709 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006186 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005709 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005321 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.004439 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005321 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006658 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.007811 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004558 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004696 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007036 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008393 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004591 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007616 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007388 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006658 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.007811 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004558 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014142 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019979 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008384 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008404 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.005769 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009765 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010942 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | 0.004365 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.005353 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013087 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016439 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006025 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007652 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.008885 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011429 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004511 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006111 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020483 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008611 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010828 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004171 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005402 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.004376 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007461 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005729 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017623 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.007113 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006543 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.012393 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010857 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.005385 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017623 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006543 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010857 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013087 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016439 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006025 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007652 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008885 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011429 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004511 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006111 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005402 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004376 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007461 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005729 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020483 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008611 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010828 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004171 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.014142 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019979 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008384 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008404 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.005769 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009765 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010942 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.004365 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005353 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.005385 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.007113 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.012393 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007218 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006712 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.007218 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006712 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004848 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.004164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9284 %
Double Excitation Contribution (+/-): 0.2743 % / 0.7973 %
||T1||/||T2|| : 9.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.986495 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.020811 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.021820 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.025006 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.021175 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.021820 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.025006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020704
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6130581632 16.6821612215
2 0.6376029726 17.3500594614
3 0.7257835648 19.7495754357
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.962079755462327
@@ 5 2 -107.937534946027498
@@ 5 3 -107.849354353823145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3589 %
Double Excitation Contribution : 3.6411 %
||T1||/||T2|| : 5.1443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.745363 |
| 5 1 | 1 3 | 57 | | 0.598810 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.058833 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.049759 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055897 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.073337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038164
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 : 95.3193 %
Double Excitation Contribution : 4.6807 %
||T1||/||T2|| : 4.5127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.589685 |
| 1 5 | 2 2 | 145 | | 0.268485 |
| 5 1 | 1 3 | 57 | | 0.723269 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059567 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.043657 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.046746 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.043585 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.043657 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.046746 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.043585 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.065434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8150 %
Double Excitation Contribution : 4.1850 %
||T1||/||T2|| : 4.7849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.932977 |
| 5 1 | 1 3 | 57 | | -0.222384 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.050305 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.053833 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.050305 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.053833 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.065850 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.052699 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.054754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195770
Printed all double excitations greater than 0.040914
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5713526574 15.5472966807
2 0.6341120594 17.2550668800
3 0.6914685791 18.8158171745
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.003785261217189
@@ 5 2 -107.941025859264684
@@ 5 3 -107.883669339564520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3017 %
Double Excitation Contribution (+/-): 0.1919 % / 0.5064 %
||T1||/||T2|| : 11.9249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.770470 |
| 5 1 | 1 3 | 57 | | 0.592440 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004378 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.009613 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004073 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.010184 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003546 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.011213 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004952 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008086 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006335 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007069 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.011213 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007069 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.003550 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007430 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.006607 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.005603 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.008575 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.006761 |
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003844 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004780 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004219 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005573 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004426 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.007967 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.010589 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004426 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004296 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.005518 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008850 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.013077 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010596 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016057 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.005003 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.006175 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004215 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004296 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.007967 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.005518 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.010589 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004426 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008850 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.013077 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010596 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016057 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.005003 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.006175 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004215 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.010970 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.007181 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008414 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.007639 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.008965 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.005336 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.004792 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007070 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004889 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.004807 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.009722 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.010970 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.007181 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.003780 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.003907 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | 0.003603 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.007772 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004158 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008625 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006509 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005526 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003752 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005522 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.006354 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005119 |
| 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | 0.003531 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.011531 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005009 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006761 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.005937 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.004476 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.003752 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008554 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004081 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.005725 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003941 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004557 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004557 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006509 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005526 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.011531 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005009 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006761 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003752 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005522 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.006354 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005119 |
| 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | 0.003531 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.005937 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.004476 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.003752 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004557 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008554 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004081 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.005725 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003941 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004557 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003941 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.003343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4700 %
Double Excitation Contribution (+/-): 0.4374 % / 1.0926 %
||T1||/||T2|| : 8.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.591284 |
| 1 5 | 2 2 | 145 | | 0.330102 |
| 5 1 | 1 3 | 57 | | 0.716885 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.030685 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3953 %
Double Excitation Contribution (+/-): 0.1916 % / 0.4131 %
||T1||/||T2|| : 12.8210
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 | 85 | | -0.619945 |
| 6 2 | 2 1 | 86 | | 0.312384 |
| 7 3 | 1 1 | 101 | | -0.619945 |
| 7 3 | 2 1 | 102 | | 0.312384 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008728 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009511 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007698 |
| 5 2 1 2 | 20 3 1 1 | 20 84 | (-) 14130 | -0.003110 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009325 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003496 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.006912 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.004453 |
| 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003434 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003375 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004925 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003768 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007037 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010492 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006073 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004640 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.003936 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.005307 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005896 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006042 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.003912 |
| 1 2 5 2 | 7 2 2 1 | 150 83 | (-) 14090 | 0.003170 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011550 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003802 |
| 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.003434 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003375 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004925 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003768 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009325 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003496 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006912 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004453 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007037 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010492 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006073 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004640 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.003936 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005307 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005896 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006042 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.003912 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003802 |
| 7 3 3 3 | 2 3 1 1 | 102 99 | (-) 16762 | 0.003170 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.009263 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009511 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007499 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003747 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007698 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004220 |
| 1 3 5 3 | 11 3 1 1 | 127 99 | (-) 16787 | -0.003110 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011550 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008728 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003344 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003117 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006232 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005607 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006232 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005607 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003372 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003372 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.005147 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003335 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003355 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003876 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005391 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005147 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003355 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005780 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006412 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003244 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.005505 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003910 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003664 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.003619 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003232 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005327 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.005505 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003910 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.003619 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003232 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006232 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005607 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006232 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005607 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003372 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003372 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.003335 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003876 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005391 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.005147 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005147 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003355 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003355 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.005505 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003910 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.003619 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003232 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005327 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005780 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006412 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003244 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005505 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003910 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003664 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.003619 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003232 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003375 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003375 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009263 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007499 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003747 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004220 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003344 |
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.003110
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5749211521 15.6444003606
2 0.6359000101 17.3037194941
3 0.8464458083 23.0329621036
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.000216766533867
@@ 6 2 -107.939237908542751
@@ 6 3 -107.728692110307350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2437 %
Double Excitation Contribution : 3.7563 %
||T1||/||T2|| : 5.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.217520 |
| 6 1 | 1 3 | 33 | | 0.915921 |
| 6 1 | 2 3 | 34 | | -0.262103 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.042176 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.048419 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051910 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056301 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.046996 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.043819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3893 %
Double Excitation Contribution : 3.6107 %
||T1||/||T2|| : 5.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.951316 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.051591 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.047026 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.046869 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.052041 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.056103 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.042807 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.057582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3138 %
Double Excitation Contribution : 3.6862 %
||T1||/||T2|| : 5.1116
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 | 49 | | 0.971911 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060113 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052742 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.064832 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042110 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.058217 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.039576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038399
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5277254067 14.3601387993
2 0.6306051043 17.1596377792
3 0.8386373304 22.8204826113
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.047412511938688
@@ 6 2 -107.944532814298498
@@ 6 3 -107.736500588209793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1023 %
Double Excitation Contribution (+/-): 0.2428 % / 0.6549 %
||T1||/||T2|| : 10.5069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.917023 |
| 6 1 | 2 3 | 34 | | -0.361676 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.020601 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023526 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.021179 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9007 %
Double Excitation Contribution (+/-): 0.2775 % / 0.8219 %
||T1||/||T2|| : 9.4849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.980309 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.026284 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.023623 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.023683 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.026409 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.029996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7335 %
Double Excitation Contribution (+/-): 0.3984 % / 0.8682 %
||T1||/||T2|| : 8.8292
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 | 49 | | 0.948688 |
| 6 1 | 2 3 | 34 | | -0.230077 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029385 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025529 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024499 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.025353 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.028318 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.023771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022508
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5749211521 15.6444003606
2 0.6359000101 17.3037194941
3 0.8464458083 23.0329621036
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.000216766533882
@@ 7 2 -107.939237908543049
@@ 7 3 -107.728692110307279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2437 %
Double Excitation Contribution : 3.7563 %
||T1||/||T2|| : 5.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.217520 |
| 7 1 | 1 3 | 33 | | 0.915921 |
| 7 1 | 2 3 | 34 | | -0.262103 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056301 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051910 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.048419 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.042176 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.046996 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.043819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3893 %
Double Excitation Contribution : 3.6107 %
||T1||/||T2|| : 5.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.951316 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.052041 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.046869 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.047026 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.051591 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.056103 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.042807 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.057582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3138 %
Double Excitation Contribution : 3.6862 %
||T1||/||T2|| : 5.1116
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 | 57 | | 0.971911 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.064832 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042110 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.058217 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.039576 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052742 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038399
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5277254067 14.3601387993
2 0.6306051043 17.1596377792
3 0.8386373304 22.8204826113
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.047412511938674
@@ 7 2 -107.944532814298796
@@ 7 3 -107.736500588209694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1023 %
Double Excitation Contribution (+/-): 0.2428 % / 0.6549 %
||T1||/||T2|| : 10.5069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.917023 |
| 7 1 | 2 3 | 34 | | -0.361676 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.021179 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023526 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.020601 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9007 %
Double Excitation Contribution (+/-): 0.2775 % / 0.8219 %
||T1||/||T2|| : 9.4849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.980309 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.026409 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.023683 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.023623 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.026284 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.029996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7335 %
Double Excitation Contribution (+/-): 0.3984 % / 0.8682 %
||T1||/||T2|| : 8.8292
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 | 57 | | 0.948688 |
| 7 1 | 2 3 | 34 | | -0.230077 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024499 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.025353 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.028318 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.023771 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025529 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022508
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7513140136 20.4442942858
2 0.7582529356 20.6331119583
3 1.0060724028 27.3766226957
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.823823905069474
@@ 8 2 -107.816884983070665
@@ 8 3 -107.569065515843860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7472 %
Double Excitation Contribution : 2.2528 %
||T1||/||T2|| : 6.5870
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 | 41 | | -0.648450 |
| 6 3 | 2 1 | 42 | | 0.256318 |
| 7 2 | 1 1 | 25 | | 0.648450 |
| 7 2 | 2 1 | 26 | | -0.256318 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006476 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008611 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006161 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.006309 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006569 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007315 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.006273 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009700 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006273 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006448 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.006309 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006569 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007315 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009700 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006273 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.006273 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006448 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008611 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006161 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006476 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013355 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.011897 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013355 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011897 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006177 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006177 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.009207 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007402 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008394 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.012261 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006621 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011516 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011516 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.006098 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.006098 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.011808 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007653 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.011808 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007653 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.007154 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007154 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013355 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011897 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013355 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.011897 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006177 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006177 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011516 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.009207 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.006098 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007402 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008394 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.012261 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006621 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011516 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.006098 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.011808 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007653 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.007154 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.011808 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007653 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.007154 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | -0.006347 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006309 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.008503 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006569 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023164 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011897 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.014226 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.006273 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006395 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.021570 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.014772 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007315 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.011764 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.014578 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.008860 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006737 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.019680 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007873 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016450 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006448 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010136 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008850 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.027923 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015633 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014454 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.006273 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008605 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006811 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | 0.006347 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.006309 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.008503 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006569 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.027923 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015633 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014454 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.006273 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008605 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.021570 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.014772 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.007315 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.011764 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.014578 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.008860 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.006737 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.019680 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007873 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016450 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.006448 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023164 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011897 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.014226 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.006273 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006395 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010136 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008850 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.006004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4583 %
Double Excitation Contribution : 2.5417 %
||T1||/||T2|| : 6.1922
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 | 41 | | 0.655179 |
| 6 3 | 2 1 | 42 | | -0.236956 |
| 7 2 | 1 1 | 25 | | 0.655179 |
| 7 2 | 2 1 | 26 | | -0.236956 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007492 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008726 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006427 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008886 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.010515 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.010515 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008886 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008726 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006427 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007492 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009720 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010433 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013399 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011943 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.027499 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.016777 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.016192 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.007496 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.016831 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.015063 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.009384 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006694 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.011586 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.009373 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.011950 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007604 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | -0.009117 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007100 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013399 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011943 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009720 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.010433 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.027499 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.016777 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016192 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.007496 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.016831 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015063 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.009384 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006694 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011586 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.009373 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | -0.009117 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011950 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007604 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007100 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | -0.006535 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.008757 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006605 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024628 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.013843 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.014377 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007156 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.022572 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015230 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007396 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012011 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.015133 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009107 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006867 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020550 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008235 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017050 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006518 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010426 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009191 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.028823 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015984 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014928 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008719 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007124 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | -0.006535 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008757 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006605 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028823 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015984 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.014928 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008719 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.022572 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015230 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007396 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.012011 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.015133 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.009107 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006867 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.020550 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008235 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.017050 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006518 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024628 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.013843 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.014377 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.010426 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.009191 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.006377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6268 %
Double Excitation Contribution : 3.3732 %
||T1||/||T2|| : 5.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.978916 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.050203 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.044125 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.044125 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.050203 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047534 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.043094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036733
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7217084676 19.6386864001
2 0.7516529437 20.4535170437
3 0.9945353209 27.0626827266
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.853429451024553
@@ 8 2 -107.823484974940811
@@ 8 3 -107.580602597776888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3585 %
Double Excitation Contribution (+/-): 0.1781 % / 0.4634 %
||T1||/||T2|| : 12.4451
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 | 41 | | 0.636239 |
| 6 3 | 2 1 | 42 | | -0.288993 |
| 7 2 | 1 1 | 25 | | 0.636239 |
| 7 2 | 2 1 | 26 | | -0.288993 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003702 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003412 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003367 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003412 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008907 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.003367 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.008034 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003523 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003412 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003702 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006207 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005752 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004612 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004948 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004128 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004019 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005809 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004897 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007127 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.006925 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.003433 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003925 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005218 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003342 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003421 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004612 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004948 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006207 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005752 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004897 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004128 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004019 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005809 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005218 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003342 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003421 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007127 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006925 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.003433 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003925 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003731 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003337 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005123 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004020 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003233 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010769 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005629 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006672 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.008705 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.009835 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005069 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006921 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003541 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004151 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005635 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006176 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006774 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004180 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003253 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009031 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003556 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007705 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004835 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004026 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012850 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006670 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006979 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003824 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003731 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003337 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005123 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004020 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003233 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012850 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006670 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006979 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003824 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.008705 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.009835 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005069 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006921 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003541 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004151 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005635 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006176 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006774 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004180 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | -0.003253 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009031 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003556 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007705 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008907 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010769 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005629 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008034 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006672 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003523 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004835 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004026 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1762 %
Double Excitation Contribution (+/-): 0.2190 % / 0.6048 %
||T1||/||T2|| : 10.9725
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 | 41 | | 0.653101 |
| 6 3 | 2 1 | 42 | | -0.258308 |
| 7 2 | 1 1 | 25 | | -0.653101 |
| 7 2 | 2 1 | 26 | | 0.258308 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003723 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003875 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.003684 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004074 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003815 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.003684 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.009369 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.003815 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008972 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.003907 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004074 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004270 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003875 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003723 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004901 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005202 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004901 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005202 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.013614 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008453 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.008165 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | -0.004007 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008456 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.008442 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005593 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007608 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.005593 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004891 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007586 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.004699 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.007295 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004021 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003870 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004699 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004901 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.005202 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004901 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005202 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.013614 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008453 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008165 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | 0.004007 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.008442 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007608 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004891 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003870 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.004699 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004699 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007586 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007295 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004021 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003995 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005455 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004282 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.011940 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006803 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006987 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.009465 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.010860 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005370 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007438 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003684 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.004312 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005925 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.006640 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.007341 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.004462 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.009910 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003963 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.008283 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005104 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004459 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.013781 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007062 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007455 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.003993 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003995 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005455 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004282 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013781 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007062 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007455 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003993 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009465 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.010860 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005370 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007438 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003684 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004312 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005925 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006640 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007341 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004462 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009910 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003963 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008283 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009369 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011940 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006803 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008972 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006987 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003907 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005104 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004459 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.003630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0319 %
Double Excitation Contribution (+/-): 0.2297 % / 0.7385 %
||T1||/||T2|| : 10.1141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.982276 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.024690 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.021724 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.021724 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.024690 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.021189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019678
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -108.5751379186471297
Iter. 1: Coupled cluster CCSD energy : -108.5801751834173245
Iter. 2: Coupled cluster CCSD energy : -108.5847873251882731
Iter. 3: Coupled cluster CCSD energy : -108.5847506484107186
Iter. 4: Coupled cluster CCSD energy : -108.5847565359706550
Iter. 5: Coupled cluster CCSD energy : -108.5847666515126377
Iter. 6: Coupled cluster CCSD energy : -108.5847677728559688
Iter. 7: Coupled cluster CCSD energy : -108.5847678919071058
Iter. 8: Coupled cluster CCSD energy : -108.5847678606889986
Iter. 9: Coupled cluster CCSD energy : -108.5847678570630137
CCSD energy converged to within 0.10D-07 is -108.584767857063
Final 2-norm of the CC vector function: 4.82151409D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1504570805
Total RSTAR energy: -108.5751379186
Total CCSD energy: -108.5847678571
+--------------------------------------------+
! 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: 59609
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 0.6412016298 17.4479839040
2 0.6456655892 17.5694544178
3 0.7314418467 19.9035451168
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.943566227283753
@@ 1 2 -107.939102267901347
@@ 1 3 -107.853326010399329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2574 %
Double Excitation Contribution : 4.7426 %
||T1||/||T2|| : 4.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.758295 |
| 1 1 | 2 3 | 56 | | -0.275110 |
| 5 5 | 1 2 | 140 | | -0.542285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.046900 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.047565 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.053426 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.047565 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.053426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7688 %
Double Excitation Contribution : 4.2312 %
||T1||/||T2|| : 4.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.653033 |
| 5 5 | 1 2 | 140 | | 0.705095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.044187 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.084988 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.041514 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.049595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0864 %
Double Excitation Contribution : 4.9136 %
||T1||/||T2|| : 4.3991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.914427 |
| 5 5 | 1 2 | 140 | | -0.250838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.075671 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.045624 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.050143 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056798 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.050143 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195025
Printed all double excitations greater than 0.044333
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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 0.5697689896 15.5042028878
2 0.6353470983 17.2886739974
3 0.7205200687 19.6063484196
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.014998867430748
@@ 1 2 -107.949420758803853
@@ 1 3 -107.864247788390713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1303 %
Double Excitation Contribution (+/-): 0.2428 % / 0.6269 %
||T1||/||T2|| : 10.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.774309 |
| 5 5 | 1 2 | 140 | | 0.590277 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.018964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4781 %
Double Excitation Contribution (+/-): 0.3330 % / 1.1889 %
||T1||/||T2|| : 8.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.571072 |
| 1 1 | 2 3 | 56 | | 0.387844 |
| 5 5 | 1 2 | 140 | | 0.702267 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.036702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.3495 % / 1.2115 %
||T1||/||T2|| : 7.9413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.897710 |
| 5 5 | 1 2 | 140 | | -0.343328 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025596 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.030534 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028098 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.6059533723 16.4888300274
2 0.6362657612 17.3136720877
3 0.8149491928 22.1758955968
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.978814484747460
@@ 2 2 -107.948502095860334
@@ 2 3 -107.769818664265230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0967 %
Double Excitation Contribution : 4.9033 %
||T1||/||T2|| : 4.4039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.940807 |
| 6 5 | 2 2 | 98 | | -0.206441 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050788 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074941 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.064442 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.049699 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056258 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.044287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4174 %
Double Excitation Contribution : 4.5826 %
||T1||/||T2|| : 4.5631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.962046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080913 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047464 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049322 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.056928 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049753 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.057022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0697 %
Double Excitation Contribution : 3.9303 %
||T1||/||T2|| : 4.9440
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 | 46 | | 0.962325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045499 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.056670 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.055751 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.042568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039650
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.5231396845 14.2353549514
2 0.6252652476 17.0143328856
3 0.8047336599 21.8979168062
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.061628172525204
@@ 2 2 -107.959502609463655
@@ 2 3 -107.780034197162522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0020 %
Double Excitation Contribution (+/-): 0.1760 % / 0.8220 %
||T1||/||T2|| : 9.9599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.914071 |
| 6 5 | 2 2 | 98 | | -0.365798 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.022830 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.023825 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.026940 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.022295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6324 %
Double Excitation Contribution (+/-): 0.2969 % / 1.0707 %
||T1||/||T2|| : 8.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.973851 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027922 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024795 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.025116 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028323 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.024924 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7596 %
Double Excitation Contribution (+/-): 0.3040 % / 0.9364 %
||T1||/||T2|| : 8.9230
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 | 46 | | 0.959875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.023150 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.023458 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022632 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.6059533723 16.4888300274
2 0.6362657612 17.3136720877
3 0.8149491928 22.1758955968
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.978814484747446
@@ 3 2 -107.948502095860547
@@ 3 3 -107.769818664265216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0967 %
Double Excitation Contribution : 4.9033 %
||T1||/||T2|| : 4.4039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.940807 |
| 7 5 | 2 2 | 98 | | -0.206441 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050788 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.049699 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056258 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.074941 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.064442 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.044287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4174 %
Double Excitation Contribution : 4.5826 %
||T1||/||T2|| : 4.5631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.962046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080913 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047464 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049753 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.057022 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.049322 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.056928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0697 %
Double Excitation Contribution : 3.9303 %
||T1||/||T2|| : 4.9440
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 | 54 | | 0.962325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045499 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.056670 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.042568 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.055751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039650
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.5231396845 14.2353549514
2 0.6252652476 17.0143328856
3 0.8047336599 21.8979168062
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.061628172525189
@@ 3 2 -107.959502609463840
@@ 3 3 -107.780034197162507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0020 %
Double Excitation Contribution (+/-): 0.1760 % / 0.8220 %
||T1||/||T2|| : 9.9599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.914071 |
| 7 5 | 2 2 | 98 | | -0.365798 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.023825 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.026940 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.022830 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.022295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6324 %
Double Excitation Contribution (+/-): 0.2969 % / 1.0707 %
||T1||/||T2|| : 8.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.973851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027922 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024795 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.024924 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028563 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.025116 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7596 %
Double Excitation Contribution (+/-): 0.3040 % / 0.9364 %
||T1||/||T2|| : 8.9230
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 | 54 | | 0.959875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.023150 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.023458 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022632 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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 0.8302416602 22.5920248035
2 0.8341781923 22.6991432891
3 1.0013349294 27.2477094862
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.754526196838711
@@ 4 2 -107.750589664804153
@@ 4 3 -107.583432927682381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2277 %
Double Excitation Contribution : 3.7723 %
||T1||/||T2|| : 5.0506
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 | 40 | | 0.689208 |
| 3 2 | 1 1 | 25 | | 0.689208 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041192 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.039359 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.039359 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.041192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2061 %
Double Excitation Contribution : 3.7939 %
||T1||/||T2|| : 5.0357
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 | 40 | | 0.689617 |
| 3 2 | 1 1 | 25 | | -0.689617 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.040552 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.040552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8361 %
Double Excitation Contribution : 6.1639 %
||T1||/||T2|| : 3.9017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.965499 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.062395 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.081898 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.050506 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.056551 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.050506 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.056551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049654
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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 0.8215268517 22.3548827992
2 0.8352574150 22.7285104349
3 0.9891708365 26.9167076816
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.763241005407679
@@ 4 2 -107.749510442020792
@@ 4 3 -107.595597020549931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8485 %
Double Excitation Contribution (+/-): 0.2712 % / 0.8803 %
||T1||/||T2|| : 9.2653
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 | 40 | | 0.696129 |
| 3 2 | 1 1 | 25 | | 0.696129 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005534 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006292 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006634 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006857 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005837 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004303 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007817 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004821 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009382 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012105 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.011899 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006634 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005837 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006857 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005534 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006292 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005355 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.006332 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005355 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007169 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.009714 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.004321 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005980 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005154 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004303 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007817 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.012105 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004821 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009382 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011899 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.007169 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.009714 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005154 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.004321 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005980 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013900 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.020998 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.007666 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.007879 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005073 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.004922 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009690 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012004 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005130 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013121 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017673 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005764 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007897 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009086 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012867 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006938 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.015956 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008571 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009781 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004714 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006219 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004948 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.014456 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005763 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006517 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009192 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009963 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.014456 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006517 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009963 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013121 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017673 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005764 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007897 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009086 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012867 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006938 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006219 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004948 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.015956 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008571 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009781 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004714 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013900 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020998 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007666 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007879 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005073 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004922 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009690 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012004 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005130 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005763 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009192 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004664 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.012491 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012396 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004664 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.012491 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.012396 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.004938 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004390 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.004938 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.004292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7649 %
Double Excitation Contribution (+/-): 0.2805 % / 0.9546 %
||T1||/||T2|| : 8.9422
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 | 40 | | 0.698818 |
| 3 2 | 1 1 | 25 | | -0.698818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005850 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005703 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006470 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005703 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006470 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004768 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.008378 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.005038 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009777 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.013208 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012871 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005703 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006470 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005703 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006470 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005561 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.004470 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005561 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007619 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010214 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.004829 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006357 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005201 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004768 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008378 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013208 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005038 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009777 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012871 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007619 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010214 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005201 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.004829 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006357 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005099 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013793 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021205 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007473 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007792 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005099 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.004979 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009701 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012014 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.005147 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013012 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017743 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005722 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007917 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009037 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012941 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.007003 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005099 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018624 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008773 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010042 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004772 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006328 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004953 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.015692 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.006045 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006383 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010311 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010125 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.004608 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015692 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006383 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010125 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013012 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017743 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005722 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007917 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009037 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012941 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.007003 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006328 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004953 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018624 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008773 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010042 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004772 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013793 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.021205 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007473 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007792 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005099 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004979 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009701 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012014 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005147 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004608 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.006045 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010311 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004604 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.012365 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012695 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004604 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.012365 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012695 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.004989 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004546 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.004989 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004546 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004886 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.005285 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004886 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.004445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6563 %
Double Excitation Contribution (+/-): 0.2481 % / 1.0956 %
||T1||/||T2|| : 8.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.984946 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.024430 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.025506 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.028856 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.025506 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.028856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023184
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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 0.6117404271 16.6463037974
2 0.6416181080 17.4593168536
3 0.7284762573 19.8228473263
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.973027430007861
@@ 5 2 -107.943149749035939
@@ 5 3 -107.856291599722169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4246 %
Double Excitation Contribution : 4.5754 %
||T1||/||T2|| : 4.5669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.753970 |
| 5 1 | 1 3 | 57 | | 0.577177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.062440 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.051179 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.061480 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.082633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8171 %
Double Excitation Contribution : 5.1829 %
||T1||/||T2|| : 4.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.562222 |
| 1 5 | 2 2 | 145 | | 0.311992 |
| 5 1 | 1 3 | 57 | | 0.723988 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.057930 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047921 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047921 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.057348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194748
Printed all double excitations greater than 0.045532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1483 %
Double Excitation Contribution : 4.8517 %
||T1||/||T2|| : 4.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.913696 |
| 5 1 | 1 3 | 57 | | -0.262513 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.049855 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.055983 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.049855 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.055983 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.071005 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.047571 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.058549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044053
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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 0.5696110984 15.4999064477
2 0.6370688676 17.3355257239
3 0.6863705575 18.6770929494
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.015156758702815
@@ 5 2 -107.947698989483271
@@ 5 3 -107.898397299603261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1634 %
Double Excitation Contribution (+/-): 0.1654 % / 0.6712 %
||T1||/||T2|| : 10.8875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.773340 |
| 5 1 | 1 3 | 57 | | 0.586029 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003991 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011630 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.011394 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.010932 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004047 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008139 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006564 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007114 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.010932 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007114 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.009409 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007315 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.005781 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.009560 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.007762 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005755 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005667 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004689 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.008536 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.011466 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004936 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004975 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006517 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.007714 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014663 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009209 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018000 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004271 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.006846 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004735 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004975 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.008536 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006517 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.011466 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004936 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.007714 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014663 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009209 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018000 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004271 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.006846 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004735 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.012264 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008142 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.005563 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.009231 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.007926 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010453 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006469 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.004806 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007239 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005528 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.009766 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011440 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.012264 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008142 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.003702 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004865 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.007815 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.005578 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.007884 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.003988 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.010712 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.010286 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008319 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005357 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.008604 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.010823 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004476 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006380 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.007847 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006198 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004856 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008959 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.003676 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.005921 |
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.003877 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004069 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004954 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004954 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.003988 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.010712 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.010286 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.010823 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004476 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006380 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008319 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005357 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.008604 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.007847 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006198 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004856 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004954 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008959 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.003676 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.005921 |
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003877 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004069 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004954 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004069 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.003659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4453 %
Double Excitation Contribution (+/-): 0.3196 % / 1.2350 %
||T1||/||T2|| : 7.9576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.578174 |
| 1 5 | 2 2 | 145 | | 0.376384 |
| 5 1 | 1 3 | 57 | | 0.703537 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.028933 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.027975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3001 %
Double Excitation Contribution (+/-): 0.1790 % / 0.5209 %
||T1||/||T2|| : 11.9109
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 | 85 | | -0.616884 |
| 6 2 | 2 1 | 86 | | 0.317253 |
| 7 3 | 1 1 | 101 | | -0.616884 |
| 7 3 | 2 1 | 102 | | 0.317253 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008242 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008434 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006830 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009341 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.007536 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005035 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004195 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003385 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006205 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010765 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005422 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004804 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.003921 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.005351 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005450 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006359 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.003890 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010990 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003866 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004195 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003385 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009341 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.007536 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005035 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006205 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010765 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005422 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004804 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.003921 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005351 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005450 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006359 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.003890 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003866 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008374 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008434 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007356 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006830 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004368 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010990 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008242 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003899 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003351 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006796 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006307 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006796 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006307 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004407 |
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003717 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004407 |
| 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003717 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007050 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005131 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005266 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004017 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004197 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006664 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004190 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007050 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005123 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005266 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005275 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004960 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005522 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006086 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004768 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004383 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006728 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005243 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003557 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003600 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004547 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004004 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005020 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.006728 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005243 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004547 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004004 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006796 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006307 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006796 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006307 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004407 |
| 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003717 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004407 |
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003717 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005131 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004017 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004197 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006664 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007050 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004190 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007050 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005266 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005123 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005266 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.006728 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005243 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004547 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004004 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005020 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005275 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004960 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005522 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006086 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004768 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004383 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006728 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005243 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003557 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003600 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004547 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004004 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008374 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007356 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004368 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003899 |
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003346
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.5732109163 15.5978624763
2 0.6357197582 17.2988145908
3 0.8464904343 23.0341764367
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.011556940781858
@@ 6 2 -107.949048098843122
@@ 6 3 -107.738277422804799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2464 %
Double Excitation Contribution : 4.7536 %
||T1||/||T2|| : 4.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.227915 |
| 6 1 | 1 3 | 33 | | 0.906395 |
| 6 1 | 2 3 | 34 | | -0.267824 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044683 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.051362 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.060487 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.069020 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051854 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.043834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6221 %
Double Excitation Contribution : 4.3779 %
||T1||/||T2|| : 4.6735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.944808 |
| 6 1 | 1 3 | 33 | | -0.199167 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.055122 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.048647 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.048098 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.055569 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050262 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.048832 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.061817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7932 %
Double Excitation Contribution : 4.2068 %
||T1||/||T2|| : 4.7719
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 | 49 | | 0.967684 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051136 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.043329 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.065983 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046412 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.056760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041021
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.5262832694 14.3208962464
2 0.6290527200 17.1173952534
3 0.8388666312 22.8267222025
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.058484587681662
@@ 6 2 -107.955715137019524
@@ 6 3 -107.745901225864003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9591 %
Double Excitation Contribution (+/-): 0.2096 % / 0.8314 %
||T1||/||T2|| : 9.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.913204 |
| 6 1 | 2 3 | 34 | | -0.367067 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.024136 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027148 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022459 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7142 %
Double Excitation Contribution (+/-): 0.2121 % / 1.0736 %
||T1||/||T2|| : 8.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.978010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.028416 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.024762 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.025078 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.028493 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.036971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6799 %
Double Excitation Contribution (+/-): 0.3228 % / 0.9973 %
||T1||/||T2|| : 8.6460
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 | 49 | | 0.950906 |
| 6 1 | 2 3 | 34 | | -0.217846 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.025401 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025235 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024417 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.028788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022979
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.5732109163 15.5978624763
2 0.6357197582 17.2988145908
3 0.8464904343 23.0341764367
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.011556940781858
@@ 7 2 -107.949048098843306
@@ 7 3 -107.738277422804671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2464 %
Double Excitation Contribution : 4.7536 %
||T1||/||T2|| : 4.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.227915 |
| 7 1 | 1 3 | 33 | | 0.906395 |
| 7 1 | 2 3 | 34 | | -0.267824 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.069020 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.060487 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.051362 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044683 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051854 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.043834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6221 %
Double Excitation Contribution : 4.3779 %
||T1||/||T2|| : 4.6735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.944808 |
| 7 1 | 1 3 | 33 | | -0.199167 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.055569 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.048098 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.048647 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.055122 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050262 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.048832 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.061817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7932 %
Double Excitation Contribution : 4.2068 %
||T1||/||T2|| : 4.7719
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 | 57 | | 0.967684 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.065983 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046412 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.056760 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.043329 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041021
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.5262832694 14.3208962464
2 0.6290527200 17.1173952534
3 0.8388666312 22.8267222025
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.058484587681647
@@ 7 2 -107.955715137019709
@@ 7 3 -107.745901225863960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9591 %
Double Excitation Contribution (+/-): 0.2096 % / 0.8314 %
||T1||/||T2|| : 9.7502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.913204 |
| 7 1 | 2 3 | 34 | | -0.367067 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022459 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027148 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.024136 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7142 %
Double Excitation Contribution (+/-): 0.2121 % / 1.0736 %
||T1||/||T2|| : 8.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.978010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.028493 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.025078 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.024762 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.028416 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.036971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6799 %
Double Excitation Contribution (+/-): 0.3228 % / 0.9973 %
||T1||/||T2|| : 8.6460
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 | 57 | | 0.950906 |
| 7 1 | 2 3 | 34 | | -0.217846 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.025401 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024417 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.028788 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022979
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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 0.7480138858 20.3544932408
2 0.7522781374 20.4705294290
3 1.0005817669 27.2272148935
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.836753971264585
@@ 8 2 -107.832489719683934
@@ 8 3 -107.584186090130146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3017 %
Double Excitation Contribution : 2.6983 %
||T1||/||T2|| : 6.0050
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 | 41 | | -0.644827 |
| 6 3 | 2 1 | 42 | | 0.260913 |
| 7 2 | 1 1 | 25 | | 0.644827 |
| 7 2 | 2 1 | 26 | | -0.260913 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009117 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007534 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008203 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010868 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008169 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.010181 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008169 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008821 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006884 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007534 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008203 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010868 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.010181 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008169 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008169 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008821 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006884 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009117 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013884 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013216 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013884 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013216 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007724 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007724 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.013417 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012623 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008331 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014796 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014797 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.014797 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009422 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009422 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013973 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010043 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.013973 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010043 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009041 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007219 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009041 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007219 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007966 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007336 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013884 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013216 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013884 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013216 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007724 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007724 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014797 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.013417 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009422 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012623 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008331 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014796 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.014797 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009422 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.013973 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010043 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009041 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007219 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.013973 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010043 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009041 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007219 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007966 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007336 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007534 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007140 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008203 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.019403 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011461 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.012068 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008169 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007062 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.020908 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015029 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010868 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012359 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.014936 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.008909 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007108 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020182 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007240 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017885 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008821 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011423 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006884 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008194 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.025696 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016517 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012716 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008169 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010161 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007534 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007140 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008203 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.025696 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016517 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012716 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008169 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010161 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.020908 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015029 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010868 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012359 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.014936 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.008909 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007108 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.020182 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007240 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.017885 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008821 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.019403 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011461 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012068 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008169 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007062 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011423 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006884 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197283
Printed all double excitations greater than 0.006571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4130 %
Double Excitation Contribution : 3.5870 %
||T1||/||T2|| : 5.1844
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 | 41 | | 0.648961 |
| 6 3 | 2 1 | 42 | | -0.242736 |
| 7 2 | 1 1 | 25 | | 0.648961 |
| 7 2 | 2 1 | 26 | | -0.242736 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047311 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1497 %
Double Excitation Contribution : 4.8503 %
||T1||/||T2|| : 4.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.971002 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.055653 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.048827 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.048827 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.055653 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.050037 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.054314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195089
Printed all double excitations greater than 0.044047
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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 0.7178776524 19.5344446146
2 0.7447380747 20.2653538872
3 0.9871535184 26.8618136623
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.866890204686044
@@ 8 2 -107.840029782335563
@@ 8 3 -107.597614338705100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2773 %
Double Excitation Contribution (+/-): 0.1548 % / 0.5679 %
||T1||/||T2|| : 11.7209
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 | 41 | | 0.633677 |
| 6 3 | 2 1 | 42 | | -0.293919 |
| 7 2 | 1 1 | 25 | | 0.633677 |
| 7 2 | 2 1 | 26 | | -0.293919 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003751 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007040 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006811 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003751 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006812 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006583 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004423 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005439 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004080 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003643 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.006557 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004744 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004308 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007239 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006831 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004412 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006357 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003764 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004154 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.006607 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004651 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004015 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003774 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003548 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006494 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004668 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004378 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003627 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003637 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004423 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005439 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006812 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006583 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004080 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003643 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006831 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006557 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004412 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004744 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004308 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007239 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006494 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004668 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004378 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003627 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006357 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003764 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004154 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006607 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004651 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004015 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003774 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003548 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003637 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003848 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004372 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003492 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004056 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009289 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005541 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005788 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004125 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003426 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007897 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.009652 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004483 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007150 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005382 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.003791 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005956 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005860 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007005 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004292 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003435 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009409 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.008468 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004463 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005514 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003419 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003937 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012301 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007032 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006466 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004434 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003848 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004372 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003492 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004056 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012301 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007032 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006466 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004434 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007897 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.009652 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004483 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007150 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005382 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.003791 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005956 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005860 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007005 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004292 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | -0.003435 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009409 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008468 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004463 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007040 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009289 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005541 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006811 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005788 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004125 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003426 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005514 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003419 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.003400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.1893 % / 0.9073 %
||T1||/||T2|| : 9.4966
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 | 41 | | 0.648896 |
| 6 3 | 2 1 | 42 | | -0.265846 |
| 7 2 | 1 1 | 25 | | -0.648896 |
| 7 2 | 2 1 | 26 | | 0.265846 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.024287 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.024287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4359 %
Double Excitation Contribution (+/-): 0.1825 % / 1.3816 %
||T1||/||T2|| : 7.9331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.980803 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.028551 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.025743 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.025743 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.028551 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028351 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028351 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.028650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025013
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -108.5847678570630137
Iter. 1: Coupled cluster CC3 energy : -108.5962959365478895
Iter. 2: Coupled cluster CC3 energy : -108.5963153353126529
Iter. 3: Coupled cluster CC3 energy : -108.5965221199763562
Iter. 4: Coupled cluster CC3 energy : -108.5965242146665162
Iter. 5: Coupled cluster CC3 energy : -108.5965214378363299
Iter. 6: Coupled cluster CC3 energy : -108.5965218993745367
Iter. 7: Coupled cluster CC3 energy : -108.5965219241453354
Iter. 8: Coupled cluster CC3 energy : -108.5965219253514249
CC3 energy converged to within 0.10D-07 is -108.596521925351
Final 2-norm of the CC vector function: 6.53960255D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1504570805
Total RSTAR energy: -108.5847678571
Total CC3 energy: -108.5965219254
+--------------------------------------------+
! 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: 59609
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= 0.731442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6381939673 17.3661412459
2 0.6434604722 17.5094501342
3 0.7282140680 19.8157127907
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.958327958005484
@@ 1 2 -107.953061453105619
@@ 1 3 -107.868307857379463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8476 %
Double Excitation Contribution : 6.1524 %
||T1||/||T2|| : 3.9056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.823391 |
| 1 1 | 2 3 | 56 | | -0.256104 |
| 5 5 | 1 2 | 140 | | -0.433164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064522 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059307 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063652 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059307 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193750
Printed all double excitations greater than 0.049608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7951 %
Double Excitation Contribution : 5.2049 %
||T1||/||T2|| : 4.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.480506 |
| 5 5 | 1 2 | 140 | | 0.818070 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.099421 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.055310 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046611 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046611 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.194726
Printed all double excitations greater than 0.045628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6629 %
Double Excitation Contribution : 6.3371 %
||T1||/||T2|| : 3.8445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.908487 |
| 5 5 | 1 2 | 140 | | -0.248609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.091165 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054626 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.059025 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.063722 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.059025 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.063722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.193559
Printed all double excitations greater than 0.050347
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= 0.728214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638190 17.366020
2 0.643457 17.509365
3 0.728212 19.815645
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.868310333613962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8476 %
Double Excitation Contribution : 6.1524 %
||T1||/||T2|| : 3.9056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.823447 |
| 1 1 | 2 3 | 56 | | -0.256084 |
| 5 5 | 1 2 | 140 | | -0.433070 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064527 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059309 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063654 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059309 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193750
Printed all double excitations greater than 0.049608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7951 %
Double Excitation Contribution : 5.2049 %
||T1||/||T2|| : 4.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.480538 |
| 5 5 | 1 2 | 140 | | 0.818053 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.099421 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.055309 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046610 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046610 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.194726
Printed all double excitations greater than 0.045628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6629 %
Double Excitation Contribution : 6.3371 %
||T1||/||T2|| : 3.8445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.908489 |
| 5 5 | 1 2 | 140 | | -0.248600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.091165 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054626 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.059025 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.063722 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.059025 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.063722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.193559
Printed all double excitations greater than 0.050347
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= 0.643457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638225 17.366993
2 0.643452 17.509215
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.953070098779207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8901 %
Double Excitation Contribution : 6.1099 %
||T1||/||T2|| : 3.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.823894 |
| 1 1 | 2 3 | 56 | | -0.256042 |
| 5 5 | 1 2 | 140 | | -0.432737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064076 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059037 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063494 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059037 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8275 %
Double Excitation Contribution : 5.1725 %
||T1||/||T2|| : 4.2817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.483054 |
| 5 5 | 1 2 | 140 | | 0.816920 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.098928 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.054958 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046364 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046364 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045486
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638219 17.366811
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.958303361757260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8901 %
Double Excitation Contribution : 6.1099 %
||T1||/||T2|| : 3.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.823894 |
| 1 1 | 2 3 | 56 | | -0.256042 |
| 5 5 | 1 2 | 140 | | -0.432737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064076 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059037 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063494 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059037 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049437
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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= 0.720520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5684601357 15.4685871610
2 0.6333119424 17.2332945889
3 0.7176867383 19.5292495785
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.028061789636936
@@ 1 2 -107.963209982969332
@@ 1 3 -107.878835187044260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9220 %
Double Excitation Contribution (+/-): 0.3186 % / 0.7593 %
||T1||/||T2|| : 9.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.779687 |
| 5 5 | 1 2 | 140 | | 0.581920 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0088 %
Double Excitation Contribution (+/-): 0.4381 % / 1.5531 %
||T1||/||T2|| : 7.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.554551 |
| 1 1 | 2 3 | 56 | | 0.384782 |
| 5 5 | 1 2 | 140 | | 0.713889 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.045230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9522 %
Double Excitation Contribution (+/-): 0.4613 % / 1.5865 %
||T1||/||T2|| : 6.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.897980 |
| 5 5 | 1 2 | 140 | | -0.338943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031741 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.036318 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028941 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.031609 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028941 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.031609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028620
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= 0.717687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568456 15.468487
2 0.633304 17.233074
3 0.717679 19.529031
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.878843221037002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9220 %
Double Excitation Contribution (+/-): 0.3186 % / 0.7593 %
||T1||/||T2|| : 9.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.779695 |
| 5 5 | 1 2 | 140 | | 0.581911 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0088 %
Double Excitation Contribution (+/-): 0.4381 % / 1.5531 %
||T1||/||T2|| : 7.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.554548 |
| 1 1 | 2 3 | 56 | | 0.384766 |
| 5 5 | 1 2 | 140 | | 0.713900 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.045230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9522 %
Double Excitation Contribution (+/-): 0.4613 % / 1.5865 %
||T1||/||T2|| : 6.9162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.897989 |
| 5 5 | 1 2 | 140 | | -0.338926 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031741 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.036318 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028941 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.031609 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028941 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.031609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028620
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= 0.633304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568452 15.468364
2 0.633316 17.233412
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.963205679077163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9275 %
Double Excitation Contribution (+/-): 0.3163 % / 0.7562 %
||T1||/||T2|| : 9.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.779633 |
| 5 5 | 1 2 | 140 | | 0.582043 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0229 %
Double Excitation Contribution (+/-): 0.4349 % / 1.5422 %
||T1||/||T2|| : 7.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.554918 |
| 1 1 | 2 3 | 56 | | 0.384731 |
| 5 5 | 1 2 | 140 | | 0.713734 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.044929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028122
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568450 15.468301
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.028072306585088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9314 %
Double Excitation Contribution (+/-): 0.3147 % / 0.7539 %
||T1||/||T2|| : 9.6220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.779655 |
| 5 5 | 1 2 | 140 | | 0.582049 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020674
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.814949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6045690098 16.4511596059
2 0.6336800758 17.2433120087
3 0.8097292986 22.0338550508
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.991952915596002
@@ 2 2 -107.962841849553115
@@ 2 3 -107.786792626731369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8682 %
Double Excitation Contribution : 6.1318 %
||T1||/||T2|| : 3.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.933446 |
| 6 5 | 2 2 | 98 | | -0.204484 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061353 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088279 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072581 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.059222 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063708 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193771
Printed all double excitations greater than 0.049525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0980 %
Double Excitation Contribution : 5.9020 %
||T1||/||T2|| : 3.9929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098340 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056818 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057872 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063732 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058860 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.064167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9435 %
Double Excitation Contribution : 5.0565 %
||T1||/||T2|| : 4.3332
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 | 46 | | 0.957216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.054938 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.067770 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065383 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.051454 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.047411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
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= 0.809729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604568 16.451143
2 0.633682 17.243357
3 0.809730 22.033877
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.786791824861865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8682 %
Double Excitation Contribution : 6.1318 %
||T1||/||T2|| : 3.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.933445 |
| 6 5 | 2 2 | 98 | | -0.204484 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061353 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088278 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072581 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.059222 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063708 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193771
Printed all double excitations greater than 0.049525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1005 %
Double Excitation Contribution : 5.8995 %
||T1||/||T2|| : 3.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098307 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056801 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057859 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063722 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058846 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.064157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9435 %
Double Excitation Contribution : 5.0565 %
||T1||/||T2|| : 4.3332
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 | 46 | | 0.957216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.054938 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.067770 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065383 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.051454 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.047411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
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= 0.633682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604622 16.452591
2 0.633721 17.244415
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.962801323314537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9347 %
Double Excitation Contribution : 6.0653 %
||T1||/||T2|| : 3.9354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.933775 |
| 6 5 | 2 2 | 98 | | -0.204315 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.060647 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087560 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072236 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.058681 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063374 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1819 %
Double Excitation Contribution : 5.8181 %
||T1||/||T2|| : 4.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.954880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.097078 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056109 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057389 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063411 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058331 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.063828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048242
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604633 16.452905
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.991888759430154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9436 %
Double Excitation Contribution : 6.0564 %
||T1||/||T2|| : 3.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.933828 |
| 6 5 | 2 2 | 98 | | -0.204286 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.060556 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087474 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072191 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.058619 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063330 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049220
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.804734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230063288 14.2317261562
2 0.6233397845 16.9619383683
3 0.8002337654 21.7754684483
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.073515596587455
@@ 2 2 -107.973182140891879
@@ 2 3 -107.796288159942875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7813 %
Double Excitation Contribution (+/-): 0.2131 % / 1.0056 %
||T1||/||T2|| : 9.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.913026 |
| 6 5 | 2 2 | 98 | | -0.366252 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025321 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.028195 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030453 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2353 %
Double Excitation Contribution (+/-): 0.3891 % / 1.3755 %
||T1||/||T2|| : 7.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.971877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029473 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031699 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029410 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.032105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.4065 % / 1.2171 %
||T1||/||T2|| : 7.7842
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 | 46 | | 0.959531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.027732 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.028983 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026845 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.025939 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
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= 0.800234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523002 14.231603
2 0.623329 16.961641
3 0.800227 21.775289
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.796294736507733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7813 %
Double Excitation Contribution (+/-): 0.2131 % / 1.0056 %
||T1||/||T2|| : 9.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.913026 |
| 6 5 | 2 2 | 98 | | -0.366251 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025321 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.028195 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030453 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2353 %
Double Excitation Contribution (+/-): 0.3891 % / 1.3755 %
||T1||/||T2|| : 7.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.971876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029473 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031699 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029410 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.032105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.4065 % / 1.2171 %
||T1||/||T2|| : 7.7842
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 | 46 | | 0.959531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.027732 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.028983 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026845 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.025939 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
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= 0.623329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523048 14.232859
2 0.623346 16.962101
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.973176165494607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.2114 % / 0.9961 %
||T1||/||T2|| : 9.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.913137 |
| 6 5 | 2 2 | 98 | | -0.366032 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025211 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.027972 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030311 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2594 %
Double Excitation Contribution (+/-): 0.3836 % / 1.3570 %
||T1||/||T2|| : 7.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.971959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033682 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029251 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029228 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031548 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029155 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.031943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026386
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523069 14.233440
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.073452630705944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7980 %
Double Excitation Contribution (+/-): 0.2105 % / 0.9915 %
||T1||/||T2|| : 9.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.913206 |
| 6 5 | 2 2 | 98 | | -0.365927 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025159 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.027865 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030242 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021927
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.814949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6045690098 16.4511596059
2 0.6336800758 17.2433120087
3 0.8097292986 22.0338550508
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.991952915595988
@@ 3 2 -107.962841849553087
@@ 3 3 -107.786792626731369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8682 %
Double Excitation Contribution : 6.1318 %
||T1||/||T2|| : 3.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.933446 |
| 7 5 | 2 2 | 98 | | -0.204484 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061353 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.059222 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063708 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.088279 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072581 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193771
Printed all double excitations greater than 0.049525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0980 %
Double Excitation Contribution : 5.9020 %
||T1||/||T2|| : 3.9929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098340 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056818 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058860 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.064167 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057872 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9435 %
Double Excitation Contribution : 5.0565 %
||T1||/||T2|| : 4.3332
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 | 54 | | 0.957216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.054938 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.067770 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.051454 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065383 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.047411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
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= 0.809729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604568 16.451143
2 0.633682 17.243357
3 0.809730 22.033877
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.786791824861837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8682 %
Double Excitation Contribution : 6.1318 %
||T1||/||T2|| : 3.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.933445 |
| 7 5 | 2 2 | 98 | | -0.204484 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061353 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.059222 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063708 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.088278 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072581 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193771
Printed all double excitations greater than 0.049525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1005 %
Double Excitation Contribution : 5.8995 %
||T1||/||T2|| : 3.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098307 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056801 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058846 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.064157 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057859 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9435 %
Double Excitation Contribution : 5.0565 %
||T1||/||T2|| : 4.3332
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 | 54 | | 0.957216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.054938 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.067770 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.051454 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065383 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.047411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
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= 0.633682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604622 16.452591
2 0.633721 17.244415
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.962801323314523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9347 %
Double Excitation Contribution : 6.0653 %
||T1||/||T2|| : 3.9354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.933775 |
| 7 5 | 2 2 | 98 | | -0.204315 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.060647 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.058681 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063374 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.087560 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072236 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1819 %
Double Excitation Contribution : 5.8181 %
||T1||/||T2|| : 4.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.954880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.097078 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056109 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058331 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063828 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057389 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048242
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604633 16.452905
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.991888759430140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9436 %
Double Excitation Contribution : 6.0564 %
||T1||/||T2|| : 3.9384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.933828 |
| 7 5 | 2 2 | 98 | | -0.204286 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.060556 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.058619 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063330 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.087474 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072191 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049220
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.804734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230063288 14.2317261562
2 0.6233397845 16.9619383683
3 0.8002337654 21.7754684483
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.073515596587441
@@ 3 2 -107.973182140891851
@@ 3 3 -107.796288159942861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7813 %
Double Excitation Contribution (+/-): 0.2131 % / 1.0056 %
||T1||/||T2|| : 9.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.913026 |
| 7 5 | 2 2 | 98 | | -0.366252 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028195 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030453 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025321 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2353 %
Double Excitation Contribution (+/-): 0.3891 % / 1.3755 %
||T1||/||T2|| : 7.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.971877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029410 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.032105 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029473 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.4065 % / 1.2171 %
||T1||/||T2|| : 7.7842
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 | 54 | | 0.959531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.027732 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.028983 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.025939 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026845 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
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= 0.800234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523002 14.231603
2 0.623329 16.961641
3 0.800227 21.775289
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.796294736507718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7813 %
Double Excitation Contribution (+/-): 0.2131 % / 1.0056 %
||T1||/||T2|| : 9.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.913026 |
| 7 5 | 2 2 | 98 | | -0.366251 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028195 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030453 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025321 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2353 %
Double Excitation Contribution (+/-): 0.3891 % / 1.3755 %
||T1||/||T2|| : 7.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.971876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029410 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.032105 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029473 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.4065 % / 1.2171 %
||T1||/||T2|| : 7.7842
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 | 54 | | 0.959531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.027732 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.028983 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.025939 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026845 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
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= 0.623329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523048 14.232859
2 0.623346 16.962101
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.973176165494593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.2114 % / 0.9961 %
||T1||/||T2|| : 9.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.913137 |
| 7 5 | 2 2 | 98 | | -0.366032 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027972 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030311 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025211 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2594 %
Double Excitation Contribution (+/-): 0.3836 % / 1.3570 %
||T1||/||T2|| : 7.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.971959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033682 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029251 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029155 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031943 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029228 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026386
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523069 14.233440
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.073452630705944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7980 %
Double Excitation Contribution (+/-): 0.2105 % / 0.9915 %
||T1||/||T2|| : 9.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.913206 |
| 7 5 | 2 2 | 98 | | -0.365927 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027865 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030242 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025159 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021927
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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= 1.001335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8253689409 22.4594313658
2 0.8292503894 22.5650509516
3 0.9954045538 27.0863357577
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.771152984452669
@@ 4 2 -107.767271535974828
@@ 4 3 -107.601117371556811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1144 %
Double Excitation Contribution : 4.8856 %
||T1||/||T2|| : 4.4123
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 | 40 | | 0.685282 |
| 3 2 | 1 1 | 25 | | 0.685282 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.050462 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045813 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045813 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.050462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0350 %
Double Excitation Contribution : 4.9650 %
||T1||/||T2|| : 4.3750
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 | 40 | | 0.685416 |
| 3 2 | 1 1 | 25 | | -0.685416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049742 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4419 %
Double Excitation Contribution : 12.5581 %
||T1||/||T2|| : 2.6388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.932488 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.113040 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.071600 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.175311 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.094009 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.094009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.187021
Printed all double excitations greater than 0.070875
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= 0.995405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825369 22.459439
2 0.829251 22.565059
3 0.995418 27.086689
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.601104389164092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1145 %
Double Excitation Contribution : 4.8855 %
||T1||/||T2|| : 4.4123
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 | 40 | | 0.685283 |
| 3 2 | 1 1 | 25 | | 0.685283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.050462 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045812 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045812 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.050462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0350 %
Double Excitation Contribution : 4.9650 %
||T1||/||T2|| : 4.3750
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 | 40 | | 0.685416 |
| 3 2 | 1 1 | 25 | | -0.685416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049742 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4625 %
Double Excitation Contribution : 12.5375 %
||T1||/||T2|| : 2.6412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.932596 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.112868 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.071583 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.175037 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.093903 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.093903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.187043
Printed all double excitations greater than 0.070817
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= 0.829251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825529 22.463797
2 0.829412 22.569438
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= 0.829412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825529 22.463796
2 0.829412 22.569437
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.767110349384225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1858 %
Double Excitation Contribution : 4.8142 %
||T1||/||T2|| : 4.4466
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 | 40 | | 0.685539 |
| 3 2 | 1 1 | 25 | | 0.685539 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049800 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045390 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045390 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1098 %
Double Excitation Contribution : 4.8902 %
||T1||/||T2|| : 4.4101
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 | 40 | | 0.685687 |
| 3 2 | 1 1 | 25 | | -0.685687 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049090 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044227
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825530 22.463807
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.770992181270685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1858 %
Double Excitation Contribution : 4.8142 %
||T1||/||T2|| : 4.4466
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 | 40 | | 0.685539 |
| 3 2 | 1 1 | 25 | | 0.685539 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049800 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045390 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045390 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043882
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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= 0.989171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8171924310 22.2369372136
2 0.8304718744 22.5982892488
3 0.9872089201 26.8633212193
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.779329494344182
@@ 4 2 -107.766050050991339
@@ 4 3 -107.609313005288755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4740 %
Double Excitation Contribution (+/-): 0.3665 % / 1.1595 %
||T1||/||T2|| : 8.0332
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 | 40 | | 0.695027 |
| 3 2 | 1 1 | 25 | | 0.695027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025754 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3589 %
Double Excitation Contribution (+/-): 0.3810 % / 1.2601 %
||T1||/||T2|| : 7.7417
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 | 40 | | 0.697387 |
| 3 2 | 1 1 | 25 | | -0.697387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026091 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.026091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2816 %
Double Excitation Contribution (+/-): 0.3289 % / 1.3894 %
||T1||/||T2|| : 7.5627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.983366 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029537 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029548 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.032026 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029548 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.032026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026217
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= 0.987209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817189 22.236851
2 0.830469 22.598201
3 0.987206 26.863231
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 -107.609316330487246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4740 %
Double Excitation Contribution (+/-): 0.3665 % / 1.1595 %
||T1||/||T2|| : 8.0332
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 | 40 | | 0.695027 |
| 3 2 | 1 1 | 25 | | 0.695027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025754 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3589 %
Double Excitation Contribution (+/-): 0.3810 % / 1.2601 %
||T1||/||T2|| : 7.7417
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 | 40 | | 0.697387 |
| 3 2 | 1 1 | 25 | | -0.697387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026091 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.026091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2816 %
Double Excitation Contribution (+/-): 0.3289 % / 1.3894 %
||T1||/||T2|| : 7.5627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.983366 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029537 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029548 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.032026 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029548 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.032026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026217
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= 0.830469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817310 22.240142
2 0.830617 22.602231
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= 0.830617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817310 22.240148
2 0.830617 22.602236
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 -107.765905001367202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4965 %
Double Excitation Contribution (+/-): 0.3605 % / 1.1430 %
||T1||/||T2|| : 8.0939
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 | 40 | | 0.695103 |
| 3 2 | 1 1 | 25 | | 0.695103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025441 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3835 %
Double Excitation Contribution (+/-): 0.3748 % / 1.2417 %
||T1||/||T2|| : 7.8015
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 | 40 | | 0.697477 |
| 3 2 | 1 1 | 25 | | -0.697477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025769 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.817321 22.240427
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.779201251100204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4981 %
Double Excitation Contribution (+/-): 0.3601 % / 1.1419 %
||T1||/||T2|| : 8.0982
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 | 40 | | 0.695108 |
| 3 2 | 1 1 | 25 | | 0.695108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025423 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024511
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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= 0.728476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6095591166 16.5869473214
2 0.6386904753 17.3796519149
3 0.7267687315 19.7763831840
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.986962808717863
@@ 5 2 -107.957831450041056
@@ 5 3 -107.869753193875965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4156 %
Double Excitation Contribution : 5.5844 %
||T1||/||T2|| : 4.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.739807 |
| 5 1 | 1 3 | 57 | | 0.587081 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071815 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058575 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067552 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.194335
Printed all double excitations greater than 0.047263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2112 %
Double Excitation Contribution : 6.7888 %
||T1||/||T2|| : 3.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.575193 |
| 1 5 | 2 2 | 145 | | 0.299568 |
| 5 1 | 1 3 | 57 | | 0.707410 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067141 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053881 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053881 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193092
Printed all double excitations greater than 0.052111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8278 %
Double Excitation Contribution : 6.1722 %
||T1||/||T2|| : 3.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.911101 |
| 5 1 | 1 3 | 57 | | -0.248870 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.059281 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.063203 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.059281 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.063203 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082554 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.054809 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193729
Printed all double excitations greater than 0.049688
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= 0.726769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609559 16.586945
2 0.638689 17.379624
3 0.726768 19.776355
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 -107.869754211445027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4156 %
Double Excitation Contribution : 5.5844 %
||T1||/||T2|| : 4.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.739803 |
| 5 1 | 1 3 | 57 | | 0.587086 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071815 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058575 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067552 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.194335
Printed all double excitations greater than 0.047263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2112 %
Double Excitation Contribution : 6.7888 %
||T1||/||T2|| : 3.7054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.575197 |
| 1 5 | 2 2 | 145 | | 0.299566 |
| 5 1 | 1 3 | 57 | | 0.707408 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067140 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053881 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053881 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193092
Printed all double excitations greater than 0.052111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8278 %
Double Excitation Contribution : 6.1722 %
||T1||/||T2|| : 3.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.911102 |
| 5 1 | 1 3 | 57 | | -0.248867 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.059281 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.063203 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.059281 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.063203 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082554 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.054809 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193729
Printed all double excitations greater than 0.049688
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= 0.638689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609594 16.587897
2 0.638726 17.380627
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.957795608373132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4472 %
Double Excitation Contribution : 5.5528 %
||T1||/||T2|| : 4.1242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.739889 |
| 5 1 | 1 3 | 57 | | 0.587282 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071529 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058361 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067344 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.194368
Printed all double excitations greater than 0.047129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2622 %
Double Excitation Contribution : 6.7378 %
||T1||/||T2|| : 3.7204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.575372 |
| 1 5 | 2 2 | 145 | | 0.299638 |
| 5 1 | 1 3 | 57 | | 0.707602 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066754 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053732 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053732 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193145
Printed all double excitations greater than 0.051915
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609605 16.588196
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.986916908068665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4576 %
Double Excitation Contribution : 5.5424 %
||T1||/||T2|| : 4.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.739941 |
| 5 1 | 1 3 | 57 | | 0.587317 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071428 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058292 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067282 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.092966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.194379
Printed all double excitations greater than 0.047084
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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= 0.686371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5687057627 15.4752710119
2 0.6349074090 17.2767094452
3 0.6852121218 18.6455703122
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.027816162626337
@@ 5 2 -107.961614516310846
@@ 5 3 -107.911309803528624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9761 %
Double Excitation Contribution (+/-): 0.2050 % / 0.8189 %
||T1||/||T2|| : 9.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.768366 |
| 5 1 | 1 3 | 57 | | 0.591165 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004319 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014953 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004166 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012365 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013071 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004326 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008502 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006651 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007831 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013071 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007831 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011644 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008301 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006630 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010469 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008230 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005888 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005963 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009870 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012733 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005194 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006743 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008745 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016714 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009965 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019708 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004461 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007172 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005194 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009870 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006743 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012733 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008745 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016714 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009965 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019708 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004461 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007172 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013869 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008563 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006788 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010153 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008436 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010864 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006528 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004228 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005280 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007355 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005587 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011944 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012133 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013869 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008563 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004425 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005558 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008325 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006073 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008056 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004156 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012460 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011601 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009656 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005932 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009693 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013129 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005036 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007068 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009137 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006989 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005563 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010304 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004101 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006288 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004538 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005458 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005458 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004156 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012460 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011601 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013129 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005036 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007068 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009656 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005932 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009693 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009137 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006989 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005563 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005458 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010304 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004101 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006288 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004538 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005458 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004538 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.004048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9632 %
Double Excitation Contribution (+/-): 0.4253 % / 1.6115 %
||T1||/||T2|| : 6.9352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.580700 |
| 1 5 | 2 2 | 145 | | 0.365245 |
| 5 1 | 1 3 | 57 | | 0.703512 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035441 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.2162 % / 0.6136 %
||T1||/||T2|| : 10.9322
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 | 85 | | -0.618255 |
| 6 2 | 2 1 | 86 | | 0.315518 |
| 7 3 | 1 1 | 101 | | -0.618255 |
| 7 3 | 2 1 | 102 | | 0.315518 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008963 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010139 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007565 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.010705 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003656 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.008277 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005269 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004592 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003650 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007756 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012844 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006617 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006224 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.004462 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.006062 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.006047 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006985 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.004194 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012868 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004366 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004592 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003650 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.010705 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003656 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.008277 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005269 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007756 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012844 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006617 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006224 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.004462 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.006062 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.006047 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006985 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.004194 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004366 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010287 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.010139 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008055 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007565 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004427 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012868 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008963 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.004137 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007398 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006546 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007398 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006546 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004678 |
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003838 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004678 |
| 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003838 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007825 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005687 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005683 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004748 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004727 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.007221 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004822 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007825 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005754 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005683 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006744 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005547 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005984 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006828 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005225 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004699 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007321 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005589 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003752 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003805 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004117 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005441 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007321 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005589 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004709 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004117 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007398 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006546 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007398 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006546 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004678 |
| 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003838 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004678 |
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003838 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005687 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004748 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004727 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.007221 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007825 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004822 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007825 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005683 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005754 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005683 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007321 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005589 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004709 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004117 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005441 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006744 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005547 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005984 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006828 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005225 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004699 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007321 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005589 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003752 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003805 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004117 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.010287 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008055 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004427 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.004137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.003644
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= 0.685212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568704 15.475234
2 0.634904 17.276621
3 0.685212 18.645557
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.911310274916218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9761 %
Double Excitation Contribution (+/-): 0.2050 % / 0.8189 %
||T1||/||T2|| : 9.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.768364 |
| 5 1 | 1 3 | 57 | | 0.591167 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004319 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014953 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004166 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012365 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013071 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004326 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008502 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006651 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007831 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013071 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007831 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011644 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008301 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006630 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010469 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008230 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005888 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005963 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009870 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012733 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005194 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006743 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008745 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016714 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009965 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019708 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004461 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007172 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005194 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009870 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006743 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012733 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008745 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016714 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009965 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019708 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004461 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007172 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013869 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008563 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006788 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010153 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008436 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010864 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006528 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004228 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005280 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007355 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005587 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011944 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012133 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013869 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008563 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004425 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005558 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008325 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006073 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008056 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004156 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012460 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011601 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009656 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005932 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009693 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013129 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005036 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007068 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009137 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006989 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005563 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010304 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004101 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006288 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004538 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005458 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005458 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004156 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012460 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011601 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013129 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005036 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007068 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009656 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005932 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009693 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009137 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006989 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005563 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005458 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010304 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004101 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006288 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004538 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005458 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004538 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.004048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9632 %
Double Excitation Contribution (+/-): 0.4253 % / 1.6115 %
||T1||/||T2|| : 6.9352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.580702 |
| 1 5 | 2 2 | 145 | | 0.365244 |
| 5 1 | 1 3 | 57 | | 0.703510 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035440 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.2162 % / 0.6136 %
||T1||/||T2|| : 10.9322
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 | 85 | | -0.618255 |
| 6 2 | 2 1 | 86 | | 0.315518 |
| 7 3 | 1 1 | 101 | | -0.618255 |
| 7 3 | 2 1 | 102 | | 0.315518 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008963 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010139 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007565 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.010705 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003656 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.008277 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005269 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004592 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003650 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007756 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012844 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006617 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006224 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.004462 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.006062 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.006047 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006985 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.004194 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012868 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004366 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004592 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003650 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.010705 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003656 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.008277 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005269 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007756 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012844 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006617 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006224 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.004462 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.006062 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.006047 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006985 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.004194 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004366 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010287 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.010139 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008055 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007565 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004427 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012868 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008963 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.004137 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007398 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006546 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007398 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006546 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004678 |
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003838 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004678 |
| 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003838 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007825 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005687 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005683 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004748 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004727 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.007221 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004822 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007825 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005754 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005683 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006744 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005547 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005984 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006828 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005225 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004699 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007321 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005589 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003752 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003805 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004117 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005441 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007321 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005589 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004709 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004117 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007398 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006546 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007398 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006546 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004678 |
| 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003838 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004678 |
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003838 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005687 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004748 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004727 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.007221 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007825 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004822 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007825 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005683 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005754 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005683 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007321 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005589 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004709 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004117 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005441 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006744 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005547 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005984 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006828 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005225 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004699 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007321 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005589 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003752 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003805 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004117 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.010287 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008055 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004427 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.004137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.003644
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= 0.634904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568701 15.475131
2 0.634912 17.276841
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.961609670194704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9787 %
Double Excitation Contribution (+/-): 0.2043 % / 0.8170 %
||T1||/||T2|| : 9.8445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.768335 |
| 5 1 | 1 3 | 57 | | 0.591240 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004315 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014908 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004151 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012357 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013037 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004315 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008493 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006648 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007824 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013037 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007824 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011611 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008288 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006619 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010459 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008226 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005889 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005960 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004795 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009858 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012725 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005190 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006739 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008729 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016686 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009955 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019688 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004459 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007170 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005190 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009858 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006739 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012725 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008729 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016686 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009955 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019688 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004459 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007170 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013840 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008557 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006768 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010136 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008428 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010857 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006527 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004221 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005275 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007351 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005586 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011915 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012123 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013840 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008557 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004412 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005549 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008313 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006063 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008047 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004154 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012442 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011591 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009643 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005929 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009686 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013091 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005029 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007061 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009120 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006981 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005552 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010280 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004093 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006282 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004530 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005449 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005449 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004154 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012442 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011591 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013091 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005029 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007061 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009643 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005929 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009686 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009120 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006981 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005552 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005449 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010280 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004093 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006282 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004530 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005449 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004530 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.004042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9716 %
Double Excitation Contribution (+/-): 0.4234 % / 1.6050 %
||T1||/||T2|| : 6.9498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.580812 |
| 1 5 | 2 2 | 145 | | 0.365211 |
| 5 1 | 1 3 | 57 | | 0.703500 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035302 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028485
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568700 15.475123
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.027821597555473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9824 %
Double Excitation Contribution (+/-): 0.2035 % / 0.8141 %
||T1||/||T2|| : 9.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.768343 |
| 5 1 | 1 3 | 57 | | 0.591277 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004310 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014833 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004131 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012343 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.012988 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004306 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008485 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006646 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007813 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.012988 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007813 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011560 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008268 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006602 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010444 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008220 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005889 |
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005956 |
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009837 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012709 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005234 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005186 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006736 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008707 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016646 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009943 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019660 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004458 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007168 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004902 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005186 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009837 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006736 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012709 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005234 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008707 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016646 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009943 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019660 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004458 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007168 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004902 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013802 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008550 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006737 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010113 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008417 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010849 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006526 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004207 |
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005267 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007348 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005585 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011867 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012111 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013802 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008550 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004392 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005533 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008301 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006053 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008041 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004151 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012412 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011573 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009622 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005922 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009674 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013036 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005019 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007050 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009094 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006970 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005536 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010246 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004085 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006275 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004521 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005440 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005440 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004151 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012412 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011573 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013036 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005019 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007050 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009622 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005922 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009674 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009094 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006970 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005536 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005440 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010246 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004085 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006275 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004521 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005440 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004521 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.004035
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.846490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5713032874 15.5459532547
2 0.6347410265 17.2721819460
3 0.8408477154 22.8806302456
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.025218637919082
@@ 6 2 -107.961780898847451
@@ 6 3 -107.755674209960631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0776 %
Double Excitation Contribution : 5.9224 %
||T1||/||T2|| : 3.9856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.221927 |
| 6 1 | 1 3 | 33 | | 0.902253 |
| 6 1 | 2 3 | 34 | | -0.265269 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052905 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057969 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067923 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080729 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059286 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.053410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4367 %
Double Excitation Contribution : 5.5633 %
||T1||/||T2|| : 4.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.938842 |
| 6 1 | 1 3 | 33 | | -0.198813 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.062041 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057968 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056834 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062849 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056498 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.074655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4854 %
Double Excitation Contribution : 5.5146 %
||T1||/||T2|| : 4.1393
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 | 49 | | 0.960979 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049050 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047490 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060974 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053315 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.078842 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.051571 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.069538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046966
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= 0.840848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571302 15.545905
2 0.634738 17.272111
3 0.840854 22.880813
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.755667509031909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0776 %
Double Excitation Contribution : 5.9224 %
||T1||/||T2|| : 3.9856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.221931 |
| 6 1 | 1 3 | 33 | | 0.902252 |
| 6 1 | 2 3 | 34 | | -0.265269 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052905 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057969 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067924 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080728 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059287 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.053410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4367 %
Double Excitation Contribution : 5.5633 %
||T1||/||T2|| : 4.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.938842 |
| 6 1 | 1 3 | 33 | | -0.198811 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.062041 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057968 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056834 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062849 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056498 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.074655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4879 %
Double Excitation Contribution : 5.5121 %
||T1||/||T2|| : 4.1403
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 | 49 | | 0.960992 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049040 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047476 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060954 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053296 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.078813 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.051561 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.069510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046956
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= 0.634738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571354 15.547323
2 0.634762 17.272763
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.961759562881852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1520 %
Double Excitation Contribution : 5.8480 %
||T1||/||T2|| : 4.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.222325 |
| 6 1 | 1 3 | 33 | | 0.902574 |
| 6 1 | 2 3 | 34 | | -0.265230 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052393 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057644 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067567 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080022 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058737 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194064
Printed all double excitations greater than 0.048365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5224 %
Double Excitation Contribution : 5.4776 %
||T1||/||T2|| : 4.1540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.939260 |
| 6 1 | 1 3 | 33 | | -0.198984 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.061663 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057328 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056243 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062447 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058253 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.055847 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.073578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194445
Printed all double excitations greater than 0.046809
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571370 15.547779
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.025151531545632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1716 %
Double Excitation Contribution : 5.8284 %
||T1||/||T2|| : 4.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.222370 |
| 6 1 | 1 3 | 33 | | 0.902675 |
| 6 1 | 2 3 | 34 | | -0.265215 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052261 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057558 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067476 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.079843 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058588 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194084
Printed all double excitations greater than 0.048284
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.838867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248400968 14.2816255228
2 0.6285010524 17.1023836129
3 0.8339231432 22.6922030518
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.071681828553579
@@ 6 2 -107.968020872965056
@@ 6 3 -107.762598782127711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7149 %
Double Excitation Contribution (+/-): 0.2586 % / 1.0265 %
||T1||/||T2|| : 8.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.912482 |
| 6 1 | 2 3 | 34 | | -0.366892 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028455 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030627 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024887 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution (+/-): 0.2689 % / 1.3634 %
||T1||/||T2|| : 7.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.976484 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031960 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029457 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029631 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032196 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025727 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.044162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2441 %
Double Excitation Contribution (+/-): 0.4387 % / 1.3172 %
||T1||/||T2|| : 7.4801
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 | 49 | | 0.951808 |
| 6 1 | 2 3 | 34 | | -0.206895 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031933 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030394 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.030058 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.029383 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.035275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026502
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= 0.833923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524834 14.281458
2 0.628491 17.102100
3 0.833914 22.691951
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.762608056149190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7149 %
Double Excitation Contribution (+/-): 0.2586 % / 1.0265 %
||T1||/||T2|| : 8.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.912482 |
| 6 1 | 2 3 | 34 | | -0.366891 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028455 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030627 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024887 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution (+/-): 0.2689 % / 1.3634 %
||T1||/||T2|| : 7.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.976483 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031960 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029457 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029631 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032196 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025727 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.044162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2441 %
Double Excitation Contribution (+/-): 0.4387 % / 1.3172 %
||T1||/||T2|| : 7.4801
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 | 49 | | 0.951808 |
| 6 1 | 2 3 | 34 | | -0.206899 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031933 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030394 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.030058 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.029383 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.035275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026502
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= 0.628491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524890 14.282979
2 0.628491 17.102108
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.968030988407861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7295 %
Double Excitation Contribution (+/-): 0.2558 % / 1.0147 %
||T1||/||T2|| : 8.8154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.912611 |
| 6 1 | 2 3 | 34 | | -0.366685 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028207 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030470 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024770 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023404 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.2650 % / 1.3429 %
||T1||/||T2|| : 7.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.976560 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031771 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029141 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029330 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.031996 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025404 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524916 14.283685
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.071606138562302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7359 %
Double Excitation Contribution (+/-): 0.2545 % / 1.0096 %
||T1||/||T2|| : 8.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.912675 |
| 6 1 | 2 3 | 34 | | -0.366609 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028101 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030401 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024718 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023310 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.846490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5713032874 15.5459532547
2 0.6347410265 17.2721819460
3 0.8408477154 22.8806302456
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.025218637919053
@@ 7 2 -107.961780898847437
@@ 7 3 -107.755674209960404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0776 %
Double Excitation Contribution : 5.9224 %
||T1||/||T2|| : 3.9856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.221927 |
| 7 1 | 1 3 | 33 | | 0.902253 |
| 7 1 | 2 3 | 34 | | -0.265269 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080729 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067923 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057969 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052905 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059286 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.053410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4367 %
Double Excitation Contribution : 5.5633 %
||T1||/||T2|| : 4.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.938842 |
| 7 1 | 1 3 | 33 | | -0.198813 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062849 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056834 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057968 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.062041 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056498 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.074655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4854 %
Double Excitation Contribution : 5.5146 %
||T1||/||T2|| : 4.1393
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 | 57 | | 0.960979 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049050 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047490 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.078842 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.051571 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.069538 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053315 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046966
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= 0.840848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571302 15.545905
2 0.634738 17.272111
3 0.840854 22.880813
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.755667509031611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0776 %
Double Excitation Contribution : 5.9224 %
||T1||/||T2|| : 3.9856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.221931 |
| 7 1 | 1 3 | 33 | | 0.902252 |
| 7 1 | 2 3 | 34 | | -0.265269 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080728 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067924 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057969 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052905 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059287 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.053410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4367 %
Double Excitation Contribution : 5.5633 %
||T1||/||T2|| : 4.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.938842 |
| 7 1 | 1 3 | 33 | | -0.198811 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062849 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056834 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057968 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.062041 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056498 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.074655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4879 %
Double Excitation Contribution : 5.5121 %
||T1||/||T2|| : 4.1403
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 | 57 | | 0.960992 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049040 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047476 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.078813 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.051561 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.069510 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053296 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046956
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= 0.634738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571354 15.547323
2 0.634762 17.272763
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.961759562881838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1520 %
Double Excitation Contribution : 5.8480 %
||T1||/||T2|| : 4.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.222325 |
| 7 1 | 1 3 | 33 | | 0.902574 |
| 7 1 | 2 3 | 34 | | -0.265230 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080022 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067567 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057644 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052393 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058737 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194064
Printed all double excitations greater than 0.048365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5224 %
Double Excitation Contribution : 5.4776 %
||T1||/||T2|| : 4.1540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.939260 |
| 7 1 | 1 3 | 33 | | -0.198984 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062447 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056243 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057328 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.061663 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058253 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.055847 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.073578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194445
Printed all double excitations greater than 0.046809
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571370 15.547779
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.025151531545617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1716 %
Double Excitation Contribution : 5.8284 %
||T1||/||T2|| : 4.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.222370 |
| 7 1 | 1 3 | 33 | | 0.902675 |
| 7 1 | 2 3 | 34 | | -0.265215 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.079843 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067476 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057558 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052261 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058588 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194084
Printed all double excitations greater than 0.048284
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.838867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248400968 14.2816255228
2 0.6285010524 17.1023836129
3 0.8339231432 22.6922030518
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.071681828553579
@@ 7 2 -107.968020872965027
@@ 7 3 -107.762598782127682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7149 %
Double Excitation Contribution (+/-): 0.2586 % / 1.0265 %
||T1||/||T2|| : 8.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.912482 |
| 7 1 | 2 3 | 34 | | -0.366892 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024887 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030627 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028455 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution (+/-): 0.2689 % / 1.3634 %
||T1||/||T2|| : 7.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.976484 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032196 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029631 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029457 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031960 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025727 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.044162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2441 %
Double Excitation Contribution (+/-): 0.4387 % / 1.3172 %
||T1||/||T2|| : 7.4801
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 | 57 | | 0.951808 |
| 7 1 | 2 3 | 34 | | -0.206895 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031933 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.030058 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.029383 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.035275 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026502
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= 0.833923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524834 14.281458
2 0.628491 17.102100
3 0.833914 22.691951
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.762608056149332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7149 %
Double Excitation Contribution (+/-): 0.2586 % / 1.0265 %
||T1||/||T2|| : 8.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.912482 |
| 7 1 | 2 3 | 34 | | -0.366891 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024887 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030627 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028455 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution (+/-): 0.2689 % / 1.3634 %
||T1||/||T2|| : 7.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.976483 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032196 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029631 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029457 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031960 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025727 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.044162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2441 %
Double Excitation Contribution (+/-): 0.4387 % / 1.3172 %
||T1||/||T2|| : 7.4801
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 | 57 | | 0.951808 |
| 7 1 | 2 3 | 34 | | -0.206899 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031933 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.030058 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.029383 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.035275 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026502
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= 0.628491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524890 14.282979
2 0.628491 17.102108
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.968030988407833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7295 %
Double Excitation Contribution (+/-): 0.2558 % / 1.0147 %
||T1||/||T2|| : 8.8154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.912611 |
| 7 1 | 2 3 | 34 | | -0.366685 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024770 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030470 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028207 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023404 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3921 %
Double Excitation Contribution (+/-): 0.2650 % / 1.3429 %
||T1||/||T2|| : 7.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.976560 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.031996 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029330 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029141 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031771 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025404 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524916 14.283685
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.071606138562302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7359 %
Double Excitation Contribution (+/-): 0.2545 % / 1.0096 %
||T1||/||T2|| : 8.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.912675 |
| 7 1 | 2 3 | 34 | | -0.366609 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024718 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030401 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028101 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023310 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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= 1.000582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7450113279 20.2727894855
2 0.7482417093 20.3606926339
3 0.9992410995 27.1907334759
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.851510597404797
@@ 8 2 -107.848280216044401
@@ 8 3 -107.597280825885974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7753 %
Double Excitation Contribution : 3.2247 %
||T1||/||T2|| : 5.4782
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 | 41 | | -0.643998 |
| 6 3 | 2 1 | 42 | | 0.258141 |
| 7 2 | 1 1 | 25 | | 0.643998 |
| 7 2 | 2 1 | 26 | | -0.258141 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009855 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008153 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008526 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012106 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008386 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011212 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008386 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009476 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008153 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008526 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012106 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011212 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008386 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008386 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009476 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009855 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015096 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013646 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015096 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013646 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008101 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008101 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015186 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014889 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009401 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015971 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016446 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016446 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010226 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010226 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015241 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010720 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015241 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010720 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009354 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007411 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009354 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007411 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008641 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007481 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015096 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013646 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015096 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013646 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008101 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008101 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016446 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015186 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010226 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014889 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009401 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015971 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016446 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010226 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015241 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010720 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009354 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007411 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015241 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010720 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009354 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007411 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008641 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007481 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008153 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007805 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008526 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024233 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012586 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013691 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008386 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025979 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018995 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012106 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014114 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016516 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009568 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007397 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024926 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008346 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019991 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009476 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011999 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009210 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030906 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018043 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014081 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008386 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010310 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008153 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007805 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008526 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030906 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018043 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014081 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008386 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010310 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025979 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018995 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012106 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014114 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016516 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009568 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007397 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024926 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008346 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019991 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009476 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.024233 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012586 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013691 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008386 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011999 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.007183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4880 %
Double Excitation Contribution : 4.5120 %
||T1||/||T2|| : 4.6003
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 | 41 | | 0.646490 |
| 6 3 | 2 1 | 42 | | -0.239904 |
| 7 2 | 1 1 | 25 | | 0.646490 |
| 7 2 | 2 1 | 26 | | -0.239904 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.058784 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.058784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7373 %
Double Excitation Contribution : 6.2627 %
||T1||/||T2|| : 3.8688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.963121 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.061746 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.056592 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.056592 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.061746 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.057264 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.064032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193636
Printed all double excitations greater than 0.050051
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= 0.999241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745012 20.272799
2 0.748243 20.360722
3 0.999241 27.190736
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.597280715080714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7753 %
Double Excitation Contribution : 3.2247 %
||T1||/||T2|| : 5.4782
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 | 41 | | -0.643998 |
| 6 3 | 2 1 | 42 | | 0.258141 |
| 7 2 | 1 1 | 25 | | 0.643998 |
| 7 2 | 2 1 | 26 | | -0.258141 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009855 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008153 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008526 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012106 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008386 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011212 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008386 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009476 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008153 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008526 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012106 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011212 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008386 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008386 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009476 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009855 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015096 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013646 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015096 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013646 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008101 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008101 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015186 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014889 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009401 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015971 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016446 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016446 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010226 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010226 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015241 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010720 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015241 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010720 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009354 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007411 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009354 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007411 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008641 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007481 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015096 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013646 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015096 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013646 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008101 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008101 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016446 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015186 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010226 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014889 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009401 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015971 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016446 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010226 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015241 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010720 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009354 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007411 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015241 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010720 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009354 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007411 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008641 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007481 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008153 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007805 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008526 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024233 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012586 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013691 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008386 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025979 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018995 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012106 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014114 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016516 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009568 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007397 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024926 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008346 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019991 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009476 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011999 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009210 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030906 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018043 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014081 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008386 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010310 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008153 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007805 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008526 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030906 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018043 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014081 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008386 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010310 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025979 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018995 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012106 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014114 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016516 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009568 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007397 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024926 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008346 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019991 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009476 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.024233 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012586 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013691 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008386 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011999 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.007183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4880 %
Double Excitation Contribution : 4.5120 %
||T1||/||T2|| : 4.6003
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 | 41 | | 0.646490 |
| 6 3 | 2 1 | 42 | | -0.239904 |
| 7 2 | 1 1 | 25 | | 0.646490 |
| 7 2 | 2 1 | 26 | | -0.239904 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.058784 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.058784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7373 %
Double Excitation Contribution : 6.2627 %
||T1||/||T2|| : 3.8688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.963121 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.061746 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.056592 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.056592 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.061746 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.057264 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.064032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193636
Printed all double excitations greater than 0.050051
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= 0.748243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745208 20.278153
2 0.748559 20.369326
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= 0.748559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745208 20.278150
2 0.748559 20.369319
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.847963188522471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8156 %
Double Excitation Contribution : 3.1844 %
||T1||/||T2|| : 5.5139
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 | 41 | | -0.644161 |
| 6 3 | 2 1 | 42 | | 0.258121 |
| 7 2 | 1 1 | 25 | | 0.644161 |
| 7 2 | 2 1 | 26 | | -0.258121 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009822 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008121 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008515 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012020 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008378 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011157 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008378 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009436 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008121 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008515 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012020 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011157 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008378 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008378 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009436 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009822 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015032 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013634 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015032 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013634 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008086 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008086 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015029 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014702 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009330 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015911 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016333 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016333 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010184 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010184 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015165 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010687 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015165 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010687 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009340 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007403 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009340 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007403 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008595 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007475 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015032 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013634 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015032 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013634 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008086 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008086 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016333 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015029 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010184 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014702 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009330 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015911 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016333 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010184 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015165 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010687 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009340 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007403 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015165 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010687 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009340 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007403 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008595 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007475 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008121 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007774 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008515 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023830 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012526 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013613 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008378 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025465 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018655 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012020 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014008 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016429 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009545 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007391 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024455 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008257 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019856 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009436 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011982 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009134 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030468 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017957 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014014 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008378 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010311 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008121 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007774 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008515 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030468 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017957 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014014 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008378 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010311 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025465 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018655 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012020 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014008 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016429 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009545 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007391 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024455 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008257 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019856 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009436 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023830 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012526 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013613 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008378 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011982 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.007138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5657 %
Double Excitation Contribution : 4.4343 %
||T1||/||T2|| : 4.6424
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 | 41 | | 0.646799 |
| 6 3 | 2 1 | 42 | | -0.239886 |
| 7 2 | 1 1 | 25 | | 0.646799 |
| 7 2 | 2 1 | 26 | | -0.239886 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.057717 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.057717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042115
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745209 20.278179
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.851312533929217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8156 %
Double Excitation Contribution : 3.1844 %
||T1||/||T2|| : 5.5139
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 | 41 | | -0.644161 |
| 6 3 | 2 1 | 42 | | 0.258121 |
| 7 2 | 1 1 | 25 | | 0.644161 |
| 7 2 | 2 1 | 26 | | -0.258121 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009822 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008121 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008515 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012020 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008378 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011157 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008378 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009436 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008121 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008515 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012020 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011157 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008378 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008378 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009436 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009822 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015032 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013634 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015032 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013634 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008086 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008086 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015029 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014702 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009330 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015911 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016333 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016333 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010184 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010184 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015165 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010687 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015165 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010687 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009340 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007403 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009340 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007403 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008595 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007475 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015032 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013634 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015032 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013634 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008086 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008086 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016333 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015029 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010184 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014702 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009330 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015911 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016333 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010184 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015165 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010687 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009340 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007403 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015165 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010687 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009340 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007403 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008595 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007475 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008121 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007774 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008515 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023830 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012526 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013613 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008378 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025465 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018655 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012020 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014008 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016429 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009545 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007391 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024455 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008257 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019856 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009436 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011982 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009134 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030468 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017957 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014014 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008378 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010311 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008121 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007774 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008515 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030468 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017957 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014014 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008378 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010311 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025465 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018655 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012020 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014008 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016429 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009545 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007391 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024455 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008257 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019856 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009436 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023830 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012526 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013613 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008378 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011982 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.007138
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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= 0.987154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7161894248 19.4885056057
2 0.7405515411 20.1514325120
3 0.9840666221 26.7778149409
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.880332500537207
@@ 8 2 -107.855970384255855
@@ 8 3 -107.612455303296954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1236 %
Double Excitation Contribution (+/-): 0.1957 % / 0.6806 %
||T1||/||T2|| : 10.6352
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 | 41 | | 0.634559 |
| 6 3 | 2 1 | 42 | | -0.291537 |
| 7 2 | 1 1 | 25 | | 0.634559 |
| 7 2 | 2 1 | 26 | | -0.291537 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004041 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008834 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007639 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004041 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007457 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006825 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004898 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005638 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004333 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007433 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005617 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004805 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007809 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007632 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004820 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008018 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004397 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004669 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007440 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005154 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004332 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003963 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003770 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007141 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005027 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004550 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003962 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004898 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005638 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007457 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006825 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004333 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007632 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007433 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004820 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005617 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004805 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007809 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007141 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005027 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004550 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008018 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004397 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004669 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007440 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005154 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004332 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003963 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003770 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003962 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004189 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004786 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003810 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004232 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011517 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006116 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006517 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004253 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.010096 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011866 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005857 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008990 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006040 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004391 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006783 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006560 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007721 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004617 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011545 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003940 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009430 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004867 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005796 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004475 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014740 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007692 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007127 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004489 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004189 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004786 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003810 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004232 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014740 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007692 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007127 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004489 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.010096 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011866 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005857 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008990 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006040 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004391 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006783 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006560 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007721 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004617 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011545 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003940 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009430 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004867 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008834 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011517 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006116 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007639 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006517 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004253 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005796 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.003745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5992 %
Double Excitation Contribution (+/-): 0.2412 % / 1.1596 %
||T1||/||T2|| : 8.3899
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 | 41 | | 0.648556 |
| 6 3 | 2 1 | 42 | | -0.263983 |
| 7 2 | 1 1 | 25 | | -0.648556 |
| 7 2 | 2 1 | 26 | | 0.263983 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.030515 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.030515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0013 %
Double Excitation Contribution (+/-): 0.2409 % / 2.7578 %
||T1||/||T2|| : 5.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.974406 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.065149 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.037957 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.065149 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.037957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034634
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= 0.984067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716188 19.488455
2 0.740551 20.151407
3 0.984063 26.777718
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.612458863025410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1236 %
Double Excitation Contribution (+/-): 0.1957 % / 0.6806 %
||T1||/||T2|| : 10.6352
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 | 41 | | 0.634559 |
| 6 3 | 2 1 | 42 | | -0.291537 |
| 7 2 | 1 1 | 25 | | 0.634559 |
| 7 2 | 2 1 | 26 | | -0.291537 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004041 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008834 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007639 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004041 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007457 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006825 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004898 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005638 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004333 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007434 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005617 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004805 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007809 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007632 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004820 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008018 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004397 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004669 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007440 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005154 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004332 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003963 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003770 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007141 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005027 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004550 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003962 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004898 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005638 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007457 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006825 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004333 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007632 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007434 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004820 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005617 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004805 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007809 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007141 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005027 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004550 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008018 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004397 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004669 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007440 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005154 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004332 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003963 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003770 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003962 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004189 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004786 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003810 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004232 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011517 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006116 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006517 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004253 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.010096 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011866 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005857 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008990 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006040 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004391 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006783 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006560 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007721 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004617 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011545 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003940 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009430 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004867 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005796 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004475 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014740 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007692 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007127 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004489 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004189 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004786 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003810 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004232 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014740 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007692 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007127 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004489 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.010096 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011866 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005857 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008990 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006040 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004391 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006783 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006560 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007721 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004617 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011545 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003940 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009430 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004867 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008834 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011517 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006116 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007639 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006517 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004253 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005796 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.003745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5992 %
Double Excitation Contribution (+/-): 0.2412 % / 1.1596 %
||T1||/||T2|| : 8.3899
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 | 41 | | 0.648556 |
| 6 3 | 2 1 | 42 | | -0.263983 |
| 7 2 | 1 1 | 25 | | -0.648556 |
| 7 2 | 2 1 | 26 | | 0.263983 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.030515 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.030515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0013 %
Double Excitation Contribution (+/-): 0.2409 % / 2.7578 %
||T1||/||T2|| : 5.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.974406 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.065149 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.037957 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.065149 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.037957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034634
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= 0.740551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716309 19.491760
2 0.740880 20.160371
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= 0.740880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716309 19.491764
2 0.740880 20.160372
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.855641851670612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1353 %
Double Excitation Contribution (+/-): 0.1924 % / 0.6723 %
||T1||/||T2|| : 10.7074
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 | 41 | | 0.634614 |
| 6 3 | 2 1 | 42 | | -0.291485 |
| 7 2 | 1 1 | 25 | | 0.634614 |
| 7 2 | 2 1 | 26 | | -0.291485 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004028 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008681 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007601 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004028 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007425 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006817 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004874 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005631 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004322 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003735 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007361 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005545 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004772 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007780 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007575 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004797 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007844 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004347 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004635 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007387 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005122 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004316 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003959 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003760 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007103 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005008 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004541 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003733 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003941 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004874 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005631 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007425 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006817 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004322 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003735 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007575 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007361 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004797 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005545 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004772 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007780 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007103 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005008 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004541 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003733 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007844 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004347 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004635 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007387 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005122 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004316 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003959 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003760 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003941 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004173 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004768 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003797 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004227 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011337 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006086 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006485 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004248 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009867 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011649 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005736 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008834 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005995 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004356 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006736 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006522 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007684 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004607 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011338 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003897 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009371 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004843 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005789 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004438 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014542 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007656 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007096 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004490 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004173 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004768 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003797 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004227 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014542 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007656 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007096 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004490 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009867 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011649 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005736 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008834 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005995 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004356 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006736 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006522 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007684 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004607 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011338 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003897 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009371 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004843 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008681 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011337 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006086 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007601 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006485 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004248 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005789 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.003720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6242 %
Double Excitation Contribution (+/-): 0.2369 % / 1.1389 %
||T1||/||T2|| : 8.4666
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 | 41 | | 0.648679 |
| 6 3 | 2 1 | 42 | | -0.263918 |
| 7 2 | 1 1 | 25 | | -0.648679 |
| 7 2 | 2 1 | 26 | | 0.263918 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029953 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023459
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716323 19.492144
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.880198805534803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1362 %
Double Excitation Contribution (+/-): 0.1921 % / 0.6717 %
||T1||/||T2|| : 10.7132
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 | 41 | | 0.634620 |
| 6 3 | 2 1 | 42 | | -0.291477 |
| 7 2 | 1 1 | 25 | | 0.634620 |
| 7 2 | 2 1 | 26 | | -0.291477 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004027 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008669 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007594 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004027 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007421 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006816 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004871 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005631 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004321 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003735 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007358 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005541 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004770 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007777 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007572 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004796 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007836 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004346 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004635 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007381 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005121 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004315 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003958 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003759 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007099 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005008 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004540 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003732 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003940 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004871 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005631 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007421 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006816 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004321 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003735 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007572 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007358 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004796 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005541 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004770 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007777 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007099 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005008 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004540 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003732 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007836 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004346 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004635 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007381 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005121 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004315 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003958 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003759 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003940 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004172 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004764 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003793 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004226 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011322 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006082 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006480 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004247 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009855 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011635 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005729 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008825 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005993 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004352 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006731 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006518 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007680 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004605 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011326 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003893 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009366 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004842 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005787 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004432 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014526 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007652 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007092 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004490 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004172 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004764 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003793 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004226 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014526 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007652 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007092 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004490 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009855 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011635 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005729 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008825 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005993 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004352 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006731 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006518 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007680 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004605 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011326 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003893 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009366 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004842 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008669 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011322 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006082 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007594 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006480 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004247 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005787 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.003718
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.1504570805
Total MP2 energy: -108.5734655597
Total CC2 energy: -108.5751379186
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6374006 | 17.34455 | 139893.258 | 95.77 |
| ^1Ag | 2 | 0.6465533 | 17.59361 | 141902.049 | 96.55 |
| ^1Ag | 3 | 0.7277012 | 19.80176 | 159711.949 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5712539 | 15.54461 | 125375.731 | 99.27 |
| ^3Ag | 2 | 0.6323152 | 17.20617 | 138777.144 | 98.51 |
| ^3Ag | 3 | 0.7164042 | 19.49435 | 157232.547 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6087519 | 16.56498 | 133605.591 | 96.35 |
| ^1B3u | 2 | 0.6355810 | 17.29504 | 139493.914 | 95.99 |
| ^1B3u | 3 | 0.8172272 | 22.23788 | 179360.645 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5251695 | 14.29059 | 115261.371 | 99.19 |
| ^3B3u | 2 | 0.6256902 | 17.02590 | 137323.122 | 98.76 |
| ^3B3u | 3 | 0.8073424 | 21.96890 | 177191.167 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6087519 | 16.56498 | 133605.591 | 96.35 |
| ^1B2u | 2 | 0.6355810 | 17.29504 | 139493.914 | 95.99 |
| ^1B2u | 3 | 0.8172272 | 22.23788 | 179360.645 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5251695 | 14.29059 | 115261.371 | 99.19 |
| ^3B2u | 2 | 0.6256902 | 17.02590 | 137323.122 | 98.76 |
| ^3B2u | 3 | 0.8073424 | 21.96890 | 177191.167 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8336114 | 22.68372 | 182956.545 | 96.84 |
| ^1B1g | 2 | 0.8380630 | 22.80485 | 183933.569 | 96.90 |
| ^1B1g | 3 | 1.0092086 | 27.46196 | 221495.691 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8253324 | 22.45844 | 181139.530 | 99.00 |
| ^3B1g | 2 | 0.8390919 | 22.83285 | 184159.383 | 98.92 |
| ^3B1g | 3 | 0.9941639 | 27.05258 | 218193.760 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6130582 | 16.68216 | 134550.713 | 96.36 |
| ^1B1u | 2 | 0.6376030 | 17.35006 | 139937.676 | 95.32 |
| ^1B1u | 3 | 0.7257836 | 19.74958 | 159291.079 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5713527 | 15.54730 | 125397.413 | 99.30 |
| ^3B1u | 2 | 0.6341121 | 17.25507 | 139171.509 | 98.47 |
| ^3B1u | 3 | 0.6914686 | 18.81582 | 151759.810 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5749212 | 15.64440 | 126180.607 | 96.24 |
| ^1B2g | 2 | 0.6359000 | 17.30372 | 139563.919 | 96.39 |
| ^1B2g | 3 | 0.8464458 | 23.03296 | 185773.380 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5277254 | 14.36014 | 115822.338 | 99.10 |
| ^3B2g | 2 | 0.6306051 | 17.15964 | 138401.822 | 98.90 |
| ^3B2g | 3 | 0.8386373 | 22.82048 | 184059.617 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5749212 | 15.64440 | 126180.607 | 96.24 |
| ^1B3g | 2 | 0.6359000 | 17.30372 | 139563.919 | 96.39 |
| ^1B3g | 3 | 0.8464458 | 23.03296 | 185773.380 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5277254 | 14.36014 | 115822.338 | 99.10 |
| ^3B3g | 2 | 0.6306051 | 17.15964 | 138401.822 | 98.90 |
| ^3B3g | 3 | 0.8386373 | 22.82048 | 184059.617 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7513140 | 20.44429 | 164894.365 | 97.75 |
| ^1Au | 2 | 0.7582529 | 20.63311 | 166417.282 | 97.46 |
| ^1Au | 3 | 1.0060724 | 27.37662 | 220807.368 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7217085 | 19.63869 | 158396.698 | 99.36 |
| ^3Au | 2 | 0.7516529 | 20.45352 | 164968.751 | 99.18 |
| ^3Au | 3 | 0.9945353 | 27.06268 | 218275.271 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9377373316
2 ^1Ag -107.9285846043
3 ^1Ag -107.8474367291
1 ^3Ag -108.0038840525
2 ^3Ag -107.9428227202
3 ^3Ag -107.8587337152
1 ^1B3u -107.9663860498
2 ^1B3u -107.9395568731
3 ^1B3u -107.7579106816
1 ^3B3u -108.0499684644
2 ^3B3u -107.9494477293
3 ^3B3u -107.7677955495
1 ^1B2u -107.9663860498
2 ^1B2u -107.9395568731
3 ^1B2u -107.7579106816
1 ^3B2u -108.0499684644
2 ^3B2u -107.9494477293
3 ^3B2u -107.7677955495
1 ^1B1g -107.7415265546
2 ^1B1g -107.7370749084
3 ^1B1g -107.5659292840
1 ^3B1g -107.7498054844
2 ^3B1g -107.7360460232
3 ^3B1g -107.5809739895
1 ^1B1u -107.9620797555
2 ^1B1u -107.9375349460
3 ^1B1u -107.8493543538
1 ^3B1u -108.0037852612
2 ^3B1u -107.9410258593
3 ^3B1u -107.8836693396
1 ^1B2g -108.0002167665
2 ^1B2g -107.9392379085
3 ^1B2g -107.7286921103
1 ^3B2g -108.0474125119
2 ^3B2g -107.9445328143
3 ^3B2g -107.7365005882
1 ^1B3g -108.0002167665
2 ^1B3g -107.9392379085
3 ^1B3g -107.7286921103
1 ^3B3g -108.0474125119
2 ^3B3g -107.9445328143
3 ^3B3g -107.7365005882
1 ^1Au -107.8238239051
2 ^1Au -107.8168849831
3 ^1Au -107.5690655158
1 ^3Au -107.8534294510
2 ^3Au -107.8234849749
3 ^3Au -107.5806025978
Total SCF energy: -108.1504570805
Total RSTAR energy: -108.5751379186
Total CCSD energy: -108.5847678571
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6412016 | 17.44798 | 140727.490 | 95.26 |
| ^1Ag | 2 | 0.6456656 | 17.56945 | 141707.216 | 95.77 |
| ^1Ag | 3 | 0.7314418 | 19.90355 | 160532.928 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5697690 | 15.50420 | 125049.838 | 99.13 |
| ^3Ag | 2 | 0.6353471 | 17.28867 | 139442.569 | 98.48 |
| ^3Ag | 3 | 0.7205201 | 19.60635 | 158135.875 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6059534 | 16.48883 | 132991.392 | 95.10 |
| ^1B3u | 2 | 0.6362658 | 17.31367 | 139644.192 | 95.42 |
| ^1B3u | 3 | 0.8149492 | 22.17590 | 178860.672 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5231397 | 14.23535 | 114815.888 | 99.00 |
| ^3B3u | 2 | 0.6252652 | 17.01433 | 137229.858 | 98.63 |
| ^3B3u | 3 | 0.8047337 | 21.89792 | 176618.622 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6059534 | 16.48883 | 132991.392 | 95.10 |
| ^1B2u | 2 | 0.6362658 | 17.31367 | 139644.192 | 95.42 |
| ^1B2u | 3 | 0.8149492 | 22.17590 | 178860.672 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5231397 | 14.23535 | 114815.888 | 99.00 |
| ^3B2u | 2 | 0.6252652 | 17.01433 | 137229.858 | 98.63 |
| ^3B2u | 3 | 0.8047337 | 21.89792 | 176618.622 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8302417 | 22.59202 | 182216.981 | 96.23 |
| ^1B1g | 2 | 0.8341782 | 22.69914 | 183080.950 | 96.21 |
| ^1B1g | 3 | 1.0013349 | 27.24771 | 219767.612 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8215269 | 22.35488 | 180304.301 | 98.85 |
| ^3B1g | 2 | 0.8352574 | 22.72851 | 183317.812 | 98.76 |
| ^3B1g | 3 | 0.9891708 | 26.91671 | 217097.903 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6117404 | 16.64630 | 134261.503 | 95.42 |
| ^1B1u | 2 | 0.6416181 | 17.45932 | 140818.896 | 94.82 |
| ^1B1u | 3 | 0.7284763 | 19.82285 | 159882.057 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5696111 | 15.49991 | 125015.185 | 99.16 |
| ^3B1u | 2 | 0.6370689 | 17.33553 | 139820.454 | 98.45 |
| ^3B1u | 3 | 0.6863706 | 18.67709 | 150640.924 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5732109 | 15.59786 | 125805.253 | 95.25 |
| ^1B2g | 2 | 0.6357198 | 17.29881 | 139524.358 | 95.62 |
| ^1B2g | 3 | 0.8464904 | 23.03418 | 185783.174 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5262833 | 14.32090 | 115505.825 | 98.96 |
| ^3B2g | 2 | 0.6290527 | 17.11740 | 138061.113 | 98.71 |
| ^3B2g | 3 | 0.8388666 | 22.82672 | 184109.943 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5732109 | 15.59786 | 125805.253 | 95.25 |
| ^1B3g | 2 | 0.6357198 | 17.29881 | 139524.358 | 95.62 |
| ^1B3g | 3 | 0.8464904 | 23.03418 | 185783.174 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5262833 | 14.32090 | 115505.825 | 98.96 |
| ^3B3g | 2 | 0.6290527 | 17.11740 | 138061.113 | 98.71 |
| ^3B3g | 3 | 0.8388666 | 22.82672 | 184109.943 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7480139 | 20.35449 | 164170.070 | 97.30 |
| ^1Au | 2 | 0.7522781 | 20.47053 | 165105.965 | 96.41 |
| ^1Au | 3 | 1.0005818 | 27.22721 | 219602.312 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7178777 | 19.53444 | 157555.932 | 99.28 |
| ^3Au | 2 | 0.7447381 | 20.26535 | 163451.113 | 98.90 |
| ^3Au | 3 | 0.9871535 | 26.86181 | 216655.153 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9435662273
2 ^1Ag -107.9391022679
3 ^1Ag -107.8533260104
1 ^3Ag -108.0149988674
2 ^3Ag -107.9494207588
3 ^3Ag -107.8642477884
1 ^1B3u -107.9788144847
2 ^1B3u -107.9485020959
3 ^1B3u -107.7698186643
1 ^3B3u -108.0616281725
2 ^3B3u -107.9595026095
3 ^3B3u -107.7800341972
1 ^1B2u -107.9788144847
2 ^1B2u -107.9485020959
3 ^1B2u -107.7698186643
1 ^3B2u -108.0616281725
2 ^3B2u -107.9595026095
3 ^3B2u -107.7800341972
1 ^1B1g -107.7545261968
2 ^1B1g -107.7505896648
3 ^1B1g -107.5834329277
1 ^3B1g -107.7632410054
2 ^3B1g -107.7495104420
3 ^3B1g -107.5955970205
1 ^1B1u -107.9730274300
2 ^1B1u -107.9431497490
3 ^1B1u -107.8562915997
1 ^3B1u -108.0151567587
2 ^3B1u -107.9476989895
3 ^3B1u -107.8983972996
1 ^1B2g -108.0115569408
2 ^1B2g -107.9490480988
3 ^1B2g -107.7382774228
1 ^3B2g -108.0584845877
2 ^3B2g -107.9557151370
3 ^3B2g -107.7459012259
1 ^1B3g -108.0115569408
2 ^1B3g -107.9490480988
3 ^1B3g -107.7382774228
1 ^3B3g -108.0584845877
2 ^3B3g -107.9557151370
3 ^3B3g -107.7459012259
1 ^1Au -107.8367539713
2 ^1Au -107.8324897197
3 ^1Au -107.5841860901
1 ^3Au -107.8668902047
2 ^3Au -107.8400297823
3 ^3Au -107.5976143387
Total SCF energy: -108.1504570805
Total RSTAR energy: -108.5847678571
Total CC3 energy: -108.5965219254
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6382186 | 17.36681 | 140072.783 | 93.89 |
| ^1Ag | 2 | 0.6434518 | 17.50921 | 141221.351 | 94.83 |
| ^1Ag | 3 | 0.7282116 | 19.81565 | 159823.969 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5684496 | 15.46830 | 124760.269 | 98.93 |
| ^3Ag | 2 | 0.6333162 | 17.23341 | 138996.848 | 98.02 |
| ^3Ag | 3 | 0.7176787 | 19.52903 | 157512.268 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6046332 | 16.45291 | 132701.640 | 93.94 |
| ^1B3u | 2 | 0.6337206 | 17.24441 | 139085.594 | 94.18 |
| ^1B3u | 3 | 0.8097301 | 22.03388 | 177715.214 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5230693 | 14.23344 | 114800.440 | 98.80 |
| ^3B3u | 2 | 0.6233458 | 16.96210 | 136808.580 | 98.26 |
| ^3B3u | 3 | 0.8002272 | 21.77529 | 175629.566 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6046332 | 16.45291 | 132701.640 | 93.94 |
| ^1B2u | 2 | 0.6337206 | 17.24441 | 139085.594 | 94.18 |
| ^1B2u | 3 | 0.8097301 | 22.03388 | 177715.214 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5230693 | 14.23344 | 114800.440 | 98.80 |
| ^3B2u | 2 | 0.6233458 | 16.96210 | 136808.580 | 98.26 |
| ^3B2u | 3 | 0.8002272 | 21.77529 | 175629.566 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8255297 | 22.46381 | 181182.835 | 95.19 |
| ^1B1g | 2 | 0.8294116 | 22.56944 | 182034.798 | 95.11 |
| ^1B1g | 3 | 0.9954175 | 27.08669 | 218468.895 | 87.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8173207 | 22.24043 | 179381.152 | 98.50 |
| ^3B1g | 2 | 0.8306169 | 22.60224 | 182299.342 | 98.38 |
| ^3B1g | 3 | 0.9872056 | 26.86323 | 216666.582 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6096050 | 16.58820 | 133792.835 | 94.46 |
| ^1B1u | 2 | 0.6387263 | 17.38063 | 140184.222 | 93.26 |
| ^1B1u | 3 | 0.7267677 | 19.77636 | 159507.075 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5687003 | 15.47512 | 124815.294 | 98.98 |
| ^3B1u | 2 | 0.6349123 | 17.27684 | 139347.132 | 97.97 |
| ^3B1u | 3 | 0.6852117 | 18.64556 | 150386.573 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5713704 | 15.54778 | 125401.305 | 94.17 |
| ^1B2g | 2 | 0.6347624 | 17.27276 | 139314.234 | 94.52 |
| ^1B2g | 3 | 0.8408544 | 22.88081 | 184546.211 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5249158 | 14.28369 | 115205.698 | 98.74 |
| ^3B2g | 2 | 0.6284909 | 17.10211 | 137937.815 | 98.39 |
| ^3B2g | 3 | 0.8339139 | 22.69195 | 183022.937 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5713704 | 15.54778 | 125401.305 | 94.17 |
| ^1B3g | 2 | 0.6347624 | 17.27276 | 139314.234 | 94.52 |
| ^1B3g | 3 | 0.8408544 | 22.88081 | 184546.211 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5249158 | 14.28369 | 115205.698 | 98.74 |
| ^3B3g | 2 | 0.6284909 | 17.10211 | 137937.815 | 98.39 |
| ^3B3g | 3 | 0.8339139 | 22.69195 | 183022.937 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7452094 | 20.27818 | 163554.555 | 96.82 |
| ^1Au | 2 | 0.7485587 | 20.36932 | 164289.651 | 95.57 |
| ^1Au | 3 | 0.9992412 | 27.19074 | 219308.094 | 93.74 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7163231 | 19.49214 | 157214.751 | 99.14 |
| ^3Au | 2 | 0.7408801 | 20.16037 | 162604.380 | 98.62 |
| ^3Au | 3 | 0.9840631 | 26.77772 | 215976.876 | 97.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9583033618
2 ^1Ag -107.9530700988
3 ^1Ag -107.8683103336
1 ^3Ag -108.0280723066
2 ^3Ag -107.9632056791
3 ^3Ag -107.8788432210
1 ^1B3u -107.9918887594
2 ^1B3u -107.9628013233
3 ^1B3u -107.7867918249
1 ^3B3u -108.0734526307
2 ^3B3u -107.9731761655
3 ^3B3u -107.7962947365
1 ^1B2u -107.9918887594
2 ^1B2u -107.9628013233
3 ^1B2u -107.7867918249
1 ^3B2u -108.0734526307
2 ^3B2u -107.9731761655
3 ^3B2u -107.7962947365
1 ^1B1g -107.7709921813
2 ^1B1g -107.7671103494
3 ^1B1g -107.6011043892
1 ^3B1g -107.7792012511
2 ^3B1g -107.7659050014
3 ^3B1g -107.6093163305
1 ^1B1u -107.9869169081
2 ^1B1u -107.9577956084
3 ^1B1u -107.8697542114
1 ^3B1u -108.0278215976
2 ^3B1u -107.9616096702
3 ^3B1u -107.9113102749
1 ^1B2g -108.0251515315
2 ^1B2g -107.9617595629
3 ^1B2g -107.7556675090
1 ^3B2g -108.0716061386
2 ^3B2g -107.9680309884
3 ^3B2g -107.7626080561
1 ^1B3g -108.0251515315
2 ^1B3g -107.9617595629
3 ^1B3g -107.7556675090
1 ^3B3g -108.0716061386
2 ^3B3g -107.9680309884
3 ^3B3g -107.7626080561
1 ^1Au -107.8513125339
2 ^1Au -107.8479631885
3 ^1Au -107.5972807151
1 ^3Au -107.8801988055
2 ^3Au -107.8556418517
3 ^3Au -107.6124588630
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 58872.848 14771.115
Date and time (Linux) : Fri Jan 24 00:31:17 2020
Host name : nazare091.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 21 minutes 16 seconds
Total wall time used in DALTON: 4 hours 6 minutes 12 seconds
Date and time (Linux) : Fri Jan 24 00:31:17 2020
Host name : nazare091.cluster
Reference in New Issue Copy Permalink