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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) : Fri Jan 24 13:56:04 2020
Host name : nazare121
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 1.60000000 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 1.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.076852 0.000000 1.000000 0.000000
IC 20.076852 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25172.22 MHz ( 0.839655 cm-1)
@ Nuclear repulsion energy : 15.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Time used in DERHAM is 0.14 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 3.73 seconds
Total CPU time used in HERMIT: 4.10 seconds
Total wall time used in HERMIT: 1.08 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
-15.668964 -1.148624 -0.545599
Huckel EHT eigenvalues for symmetry : 2
-0.569603
Huckel EHT eigenvalues for symmetry : 3
-0.569603
Huckel EHT eigenvalues for symmetry : 5
-15.669651 -0.879286 -0.365475
Huckel EHT eigenvalues for symmetry : 6
-0.447797
Huckel EHT eigenvalues for symmetry : 7
-0.447797
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 13:56:05 2020
Host name : nazare121
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -108.456492278 1.54D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010700
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.554738139 2.65D-01 -9.82D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012039
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.558690170 6.54D-02 -3.95D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011808
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.559136596 1.24D-02 -4.46D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011358
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.559156017 2.49D-03 -1.94D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011379
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.559156691 5.72D-04 -6.74D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011345
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.559156722 7.52D-05 -3.07D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011349
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.559156723 9.58D-06 -7.14D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011349
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.559156723 9.94D-07 -1.21D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.559156722634 9.94D-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 -15.81297237 -1.16932080 -0.54686634 0.26400651 0.42005655
0.78993038 1.14532578 1.22382274 1.50817761 2.43329868
2.53705965 2.92551258 2.98172449 3.20676634 3.87907178
6.40911180 6.85082365 7.09117016 7.10720800 8.66739739
8.69075432 8.87550472 9.24948211
2 B3u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481
2.57847640 3.12009592 3.17767643 6.75892456 7.04300141
8.59118786 8.70166611 8.81028306 9.19707806 10.79336180
25.84661694
3 B2u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481
2.57847640 3.12009592 3.17767643 6.75892456 7.04300141
8.59118786 8.70166611 8.81028306 9.19707806 10.79336180
25.84661694
4 B1g 0.78993038 2.43329868 2.92551258 6.85082365 7.10720800
8.69075432 8.87550472 10.56519828
5 B1u -15.81246538 -0.93360254 0.14035507 0.35315083 0.55642288
1.01062558 1.22517156 1.38965997 2.30389188 2.95375952
3.03227460 3.10472172 3.13794467 4.00946833 4.89247743
6.74039174 7.12097248 7.48673111 7.97689611 8.67649176
8.98068860 9.18890422
6 B2g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941
3.15998605 3.23176969 3.78687284 7.19871584 7.86595174
8.62254478 8.77472521 9.40572490 9.78548092 12.59587153
25.99722915
7 B3g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941
3.15998605 3.23176969 3.78687284 7.19871584 7.86595174
8.62254478 8.77472521 9.40572490 9.78548092 12.59587153
25.99722915
8 Au 1.01062558 2.95375952 3.13794467 7.12097248 7.48673111
8.98068860 9.18890422 10.98784415
E(LUMO) : -0.04584621 au (symmetry 7)
- E(HOMO) : -0.45351395 au (symmetry 3)
------------------------------------------
gap : 0.40766774 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.631 0.348
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.559156722634
@ Nuclear repulsion: 15.312500000000
@ Electronic energy: -123.871656722634
@ Final gradient norm: 0.000000993521
Date and time (Linux) : Fri Jan 24 13:56:05 2020
Host name : nazare121
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 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 0.7087 -0.0057 0.0038 0.0914 -0.0196 0.0000 -0.2392
2 N :s 0.0045 0.6557 0.1852 0.0862 -0.0600 0.0000 -1.4146
3 N :s 0.0016 0.0057 -0.0022 -0.7852 0.1644 0.0000 2.0400
4 N :s -0.0059 -0.0040 0.0014 -0.2556 0.1013 -0.0000 -1.6684
5 N :s -0.0026 -0.0499 0.0959 3.2410 -0.3955 -0.0000 -3.8602
6 N :pz -0.0087 -0.1017 0.6573 -0.0920 -0.2290 0.0000 -0.0737
7 N :pz 0.0048 0.0004 -0.0089 0.1180 0.9105 0.0000 0.0864
8 N :pz 0.0053 -0.0003 -0.0023 -0.5420 -3.9220 -0.0000 -0.2891
9 N :pz 0.0021 0.0129 -0.0154 0.2237 1.5114 -0.0000 0.2819
10 N :dxx -0.0006 0.0016 0.0008 -0.0293 0.0024 0.0814 0.0796
11 N :dyy -0.0006 0.0016 0.0008 -0.0293 0.0024 -0.0814 0.0796
12 N :dzz -0.0008 0.0028 -0.0020 -0.0331 0.0195 -0.0000 0.0580
13 N :dxx 0.0019 -0.0054 0.0009 -0.0585 0.0235 -0.3662 0.1225
14 N :dyy 0.0019 -0.0054 0.0009 -0.0585 0.0235 0.3662 0.1225
15 N :dzz 0.0029 -0.0002 -0.0055 -0.0449 -0.0407 -0.0000 0.1852
16 N :dxx 0.0005 -0.0011 -0.0032 -0.5790 0.1297 0.3673 1.3612
17 N :dyy 0.0005 -0.0011 -0.0032 -0.5790 0.1297 -0.3673 1.3612
18 N :dzz 0.0004 0.0079 -0.0187 -0.5884 0.1447 0.0000 1.0986
19 N :fxxz -0.0002 0.0000 0.0000 0.0033 0.0261 -0.0000 0.0017
20 N :fyyz -0.0002 0.0000 0.0000 0.0033 0.0261 0.0000 0.0017
21 N :fzzz -0.0002 -0.0002 0.0003 0.0034 0.0231 -0.0000 0.0026
22 N :fxxz -0.0002 0.0009 -0.0015 0.0544 0.4244 -0.0047 0.0389
23 N :fyyz -0.0002 0.0009 -0.0015 0.0544 0.4244 0.0047 0.0389
24 N :fzzz -0.0003 -0.0013 0.0009 0.0585 0.4202 0.0000 0.0312
25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 0.0345 0.0251
26 N :g500 -0.0004 0.0010 0.0001 -0.0171 0.0008 -0.0000 0.0501
27 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 0.0342 0.0411
28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 -0.0345 0.0251
29 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 -0.0342 0.0411
30 N :g500 -0.0003 0.0007 -0.0005 -0.0103 0.0094 0.0000 0.0194
Orbital 8 9 10 11 12 13
1 N :s 0.0414 0.0394 0.0000 -0.0784 -0.0000 -0.4145
2 N :s 0.3595 0.2679 0.0000 0.0220 -0.0000 -1.0006
3 N :s -0.3799 -0.3874 0.0000 1.2530 -0.0000 5.0290
4 N :s 0.9952 0.8379 -0.0000 -2.3461 0.0000 -7.7657
5 N :s -0.0060 0.0825 -0.0000 -0.3361 0.0000 -2.9943
6 N :pz 0.1660 -0.7713 0.0000 -0.5379 0.0000 0.2313
7 N :pz 1.2309 -2.3575 0.0000 0.3604 -0.0000 -0.2595
8 N :pz -5.3224 9.3172 -0.0000 -1.2347 0.0000 1.2265
9 N :pz 1.1153 -0.7607 -0.0000 0.0641 0.0000 -0.0977
10 N :dxx 0.0214 0.0121 -0.0152 -0.0150 -0.1837 0.1739
11 N :dyy 0.0214 0.0121 0.0152 -0.0150 0.1837 0.1739
12 N :dzz -0.0679 -0.0698 0.0000 0.1342 -0.0000 0.1486
13 N :dxx -0.1530 -0.1456 0.0799 0.4733 1.2856 0.2745
14 N :dyy -0.1530 -0.1456 -0.0799 0.4733 -1.2856 0.2745
15 N :dzz 0.1784 0.2658 -0.0000 -0.6600 0.0000 0.5227
16 N :dxx 0.1294 -0.0620 -0.0596 0.0833 -0.2905 1.4281
17 N :dyy 0.1294 -0.0620 0.0596 0.0833 0.2905 1.4281
18 N :dzz -0.6257 -0.3547 0.0000 0.5689 -0.0000 1.3469
19 N :fxxz 0.0320 -0.0608 0.0367 0.0200 -0.0005 -0.0143
20 N :fyyz 0.0320 -0.0608 -0.0367 0.0200 0.0005 -0.0143
21 N :fzzz 0.0317 -0.0538 -0.0000 0.0122 -0.0000 -0.0092
22 N :fxxz 0.5770 -1.0575 -0.3437 0.1408 0.0005 -0.1357
23 N :fyyz 0.5770 -1.0575 0.3437 0.1408 -0.0005 -0.1357
24 N :fzzz 0.5574 -1.0903 0.0000 0.3135 -0.0000 -0.2366
25 N :g500 0.0075 0.0059 -0.0071 -0.0105 -0.0885 0.0569
26 N :g500 0.0150 0.0118 -0.0000 -0.0211 0.0000 0.1139
27 N :g500 -0.0154 -0.0187 -0.0022 0.0384 -0.0862 0.1008
28 N :g500 0.0075 0.0059 0.0071 -0.0105 0.0885 0.0569
29 N :g500 -0.0154 -0.0187 0.0022 0.0384 0.0862 0.1008
30 N :g500 -0.0211 -0.0327 -0.0000 0.0576 -0.0000 0.0500
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504
2 N :px 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914
3 N :px -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900
4 N :px 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463
5 N :dxz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581
6 N :dxz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703
7 N :dxz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147
8 N :fxxx 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699
9 N :fxyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699
10 N :fxzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697
11 N :fxxx 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738
12 N :fxyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738
13 N :fxzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315
14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789
15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789
16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745
Orbital 8 9 10 11
1 N :px 0.3098 0.1618 -0.0000 -4.1908
2 N :px -0.9055 -0.2144 -0.0000 0.6066
3 N :px 4.0439 0.6820 0.0000 5.3702
4 N :px -0.3461 -0.0930 -0.0000 0.8441
5 N :dxz -0.2631 0.2307 -0.0000 0.1097
6 N :dxz 1.8940 -0.7307 0.0000 -0.4618
7 N :dxz -0.4468 0.0307 -0.0000 0.0385
8 N :fxxx -0.0322 -0.0187 -0.0029 0.1410
9 N :fxyy -0.0322 -0.0187 0.0088 0.1410
10 N :fxzz -0.0523 0.0174 0.0000 0.1083
11 N :fxxx -0.6611 -0.0891 -0.0025 -0.5283
12 N :fxyy -0.6611 -0.0891 0.0075 -0.5283
13 N :fxzz -0.3711 -0.1513 -0.0000 -0.5046
14 N :g500 -0.1308 0.2361 -0.1436 0.0567
15 N :g500 -0.1308 0.2361 0.4309 0.0567
16 N :g500 -0.1157 -0.1261 -0.0000 0.0370
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504
2 N :py 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914
3 N :py -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900
4 N :py 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463
5 N :dyz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581
6 N :dyz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703
7 N :dyz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147
8 N :fxxy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699
9 N :fyyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699
10 N :fyzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697
11 N :fxxy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738
12 N :fyyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738
13 N :fyzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315
14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789
15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789
16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745
Orbital 8 9 10 11
1 N :py 0.3098 0.1618 -0.0000 -4.1908
2 N :py -0.9055 -0.2144 -0.0000 0.6066
3 N :py 4.0439 0.6820 0.0000 5.3702
4 N :py -0.3461 -0.0930 0.0000 0.8441
5 N :dyz -0.2631 0.2307 -0.0000 0.1097
6 N :dyz 1.8940 -0.7307 0.0000 -0.4618
7 N :dyz -0.4468 0.0307 -0.0000 0.0385
8 N :fxxy -0.0322 -0.0187 0.0088 0.1410
9 N :fyyy -0.0322 -0.0187 -0.0029 0.1410
10 N :fyzz -0.0523 0.0174 0.0000 0.1083
11 N :fxxy -0.6611 -0.0891 0.0075 -0.5283
12 N :fyyy -0.6611 -0.0891 -0.0025 -0.5283
13 N :fyzz -0.3711 -0.1513 -0.0000 -0.5046
14 N :g500 -0.1308 0.2361 0.4309 0.0567
15 N :g500 -0.1308 0.2361 -0.1436 0.0567
16 N :g500 -0.1157 -0.1261 -0.0000 0.0370
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1628 0.0303 -0.3674 -0.1796 0.0000 -0.0752 2.4219
2 N :dxy -0.7324 -0.1598 2.5712 0.7883 -0.0000 0.2218 -8.8380
3 N :dxy 0.7345 0.1192 -0.5810 -0.0643 0.0000 -0.0491 0.7034
4 N :fxyz -0.0001 -0.0735 -0.0011 0.0291 -0.0000 0.8208 0.0355
5 N :fxyz -0.0094 0.6874 0.0011 0.0464 0.0000 -0.3379 -0.0096
6 N :g500 0.0690 0.0142 -0.1771 -0.1588 0.2041 -0.0145 0.8813
7 N :g500 0.0690 0.0142 -0.1771 -0.1588 -0.2041 -0.0145 0.8813
8 N :g500 0.0684 0.0045 -0.1725 0.3682 0.0000 -0.0526 0.9151
Orbital 8
1 N :dxy -2.3806
2 N :dxy 14.2645
3 N :dxy -0.7727
6 N :g500 -1.5746
7 N :g500 -1.5746
8 N :g500 -1.6017
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0027 0.0105 0.0665 0.0726 0.0000 0.1757
2 N :s 0.0040 0.7147 -0.2761 0.1939 0.0950 0.0000 1.0293
3 N :s 0.0015 0.0156 -0.0850 -0.5358 -0.9049 0.0000 -1.4972
4 N :s -0.0052 0.0060 0.0333 -0.2296 -1.5794 -0.0000 1.0087
5 N :s -0.0027 -0.0264 -0.4879 1.9061 10.1130 0.0000 2.3597
6 N :pz -0.0084 0.1636 0.6432 -0.4817 0.1997 0.0000 0.6018
7 N :pz 0.0054 -0.0034 0.1138 0.3030 -0.4771 0.0000 0.5885
8 N :pz 0.0025 -0.0084 -0.5328 -1.4023 2.1342 0.0000 -2.5024
9 N :pz 0.0020 -0.0136 0.8371 1.1325 -3.9210 -0.0000 0.8361
10 N :dxx -0.0006 0.0023 -0.0039 -0.0171 -0.0339 0.0803 -0.0409
11 N :dyy -0.0006 0.0023 -0.0039 -0.0171 -0.0339 -0.0803 -0.0409
12 N :dzz -0.0008 0.0019 -0.0057 -0.0292 -0.0142 0.0000 -0.0732
13 N :dxx 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 -0.3563 -0.1633
14 N :dyy 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 0.3563 -0.1633
15 N :dzz 0.0029 -0.0059 0.0179 0.0033 -0.1567 0.0000 -0.0003
16 N :dxx 0.0005 0.0042 -0.0379 -0.3721 -0.9844 0.4400 -0.8541
17 N :dyy 0.0005 0.0042 -0.0379 -0.3721 -0.9844 -0.4400 -0.8541
18 N :dzz 0.0009 0.0011 -0.0845 -0.6121 -0.6515 -0.0000 -1.5827
19 N :fxxz -0.0002 0.0001 0.0046 0.0119 -0.0142 -0.0009 0.0242
20 N :fyyz -0.0002 0.0001 0.0046 0.0119 -0.0142 0.0009 0.0242
21 N :fzzz -0.0002 0.0001 0.0026 0.0082 -0.0092 -0.0000 0.0142
22 N :fxxz 0.0001 0.0002 0.0578 0.1467 -0.2087 0.0080 0.2975
23 N :fyyz 0.0001 0.0002 0.0578 0.1467 -0.2087 -0.0080 0.2975
24 N :fzzz -0.0001 0.0005 0.0652 0.1775 -0.2571 -0.0000 0.3668
25 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 0.0329 -0.0121
26 N :g500 -0.0003 0.0010 -0.0012 -0.0091 -0.0234 0.0000 -0.0242
27 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 0.0331 -0.0322
28 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 -0.0329 -0.0121
29 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 -0.0331 -0.0322
30 N :g500 -0.0003 0.0006 -0.0023 -0.0100 -0.0008 0.0000 -0.0250
Orbital 8 9 10 11 12
1 N :s 0.1578 0.0402 0.0000 0.2081 -0.3434
2 N :s 0.9535 0.2413 0.0000 0.4331 -0.8482
3 N :s -1.8149 -1.1757 0.0000 -2.3919 5.2984
4 N :s 0.0140 0.6190 -0.0000 3.7026 -6.9367
5 N :s 10.4794 0.7703 0.0000 -0.0764 -8.4219
6 N :pz -0.3632 -0.2484 0.0000 -0.4437 -0.0386
7 N :pz -0.5411 -4.2305 0.0000 0.8268 0.3946
8 N :pz 2.3158 17.3452 -0.0000 -3.9682 -1.8396
9 N :pz -3.3882 -0.0622 -0.0000 1.3124 2.1976
10 N :dxx -0.0729 -0.0010 0.1289 -0.0635 0.1616
11 N :dyy -0.0729 -0.0010 -0.1289 -0.0635 0.1616
12 N :dzz -0.0096 -0.0459 0.0000 -0.1144 0.1138
13 N :dxx -0.0443 -0.1574 -0.9450 -0.3721 0.1720
14 N :dyy -0.0443 -0.1574 0.9450 -0.3721 0.1720
15 N :dzz -0.3248 -0.0173 -0.0000 0.2264 0.8771
16 N :dxx -1.7272 -0.4728 0.2294 -0.4598 2.0706
17 N :dyy -1.7272 -0.4728 -0.2294 -0.4598 2.0706
18 N :dzz -0.4562 -2.1045 -0.0000 -1.2958 1.0043
19 N :fxxz -0.0195 -0.0891 -0.0209 0.0520 0.0224
20 N :fyyz -0.0195 -0.0891 0.0209 0.0520 0.0224
21 N :fzzz -0.0077 -0.0730 -0.0000 0.0343 0.0033
22 N :fxxz -0.2489 -1.6667 0.2390 0.6340 0.2509
23 N :fyyz -0.2489 -1.6667 -0.2390 0.6340 0.2509
24 N :fzzz -0.3409 -1.8747 0.0000 0.7926 0.4116
25 N :g500 -0.0246 -0.0042 0.0608 -0.0167 0.0574
26 N :g500 -0.0492 -0.0084 0.0000 -0.0334 0.1148
27 N :g500 -0.0359 -0.0218 0.0670 -0.0483 0.1084
28 N :g500 -0.0246 -0.0042 -0.0608 -0.0167 0.0574
29 N :g500 -0.0359 -0.0218 -0.0670 -0.0483 0.1084
30 N :g500 0.0000 -0.0076 0.0000 -0.0462 0.0265
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160
2 N :px 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613
3 N :px -0.2405 -3.9578 3.6504 10.4170 0.0000 -4.3706 10.1195
4 N :px 0.2229 1.8525 -1.0651 -0.9629 -0.0000 0.7981 -0.9067
5 N :dxz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823
6 N :dxz 0.0074 0.0487 -0.6026 0.2985 0.0000 1.7805 0.7417
7 N :dxz 0.0117 -0.0300 1.1865 -0.6191 -0.0000 -0.8656 -0.5151
8 N :fxxx 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787
9 N :fxyy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787
10 N :fxzz 0.0012 0.0228 -0.0177 -0.0581 -0.0000 0.0309 -0.0830
11 N :fxxx 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168
12 N :fxyy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168
13 N :fxzz 0.0241 0.4225 -0.4082 -1.1612 -0.0000 0.6061 -1.3474
14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336
15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336
16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 -0.0000 -0.1006 -0.0417
Orbital 8 9 10
1 N :px -0.1031 0.0000 0.8571
2 N :px -0.7269 0.0000 -0.1772
3 N :px 2.7840 -0.0000 -0.9458
4 N :px 0.1395 0.0000 -0.3058
5 N :dxz -0.0583 -0.0000 0.5634
6 N :dxz 0.3407 0.0000 -2.2018
7 N :dxz -1.0761 -0.0000 0.4199
8 N :fxxx 0.0014 0.0060 0.0226
9 N :fxyy 0.0014 -0.0181 0.0226
10 N :fxzz -0.0629 0.0000 -0.1925
11 N :fxxx -0.4491 0.0008 0.0813
12 N :fxyy -0.4491 -0.0024 0.0813
13 N :fxzz 0.4415 0.0000 0.0127
14 N :g500 -0.0274 -0.1449 0.0722
15 N :g500 -0.0274 0.4346 0.0722
16 N :g500 -0.0037 -0.0000 0.4242
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160
2 N :py 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613
3 N :py -0.2405 -3.9578 3.6504 10.4170 -0.0000 -4.3706 10.1195
4 N :py 0.2229 1.8525 -1.0651 -0.9629 0.0000 0.7981 -0.9067
5 N :dyz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823
6 N :dyz 0.0074 0.0487 -0.6026 0.2985 -0.0000 1.7805 0.7417
7 N :dyz 0.0117 -0.0300 1.1865 -0.6191 0.0000 -0.8656 -0.5151
8 N :fxxy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787
9 N :fyyy 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787
10 N :fyzz 0.0012 0.0228 -0.0177 -0.0581 0.0000 0.0309 -0.0830
11 N :fxxy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168
12 N :fyyy 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168
13 N :fyzz 0.0241 0.4225 -0.4082 -1.1612 0.0000 0.6061 -1.3474
14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336
15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336
16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 0.0000 -0.1006 -0.0417
Orbital 8 9 10
1 N :py -0.1031 -0.0000 0.8571
2 N :py -0.7269 0.0000 -0.1772
3 N :py 2.7840 0.0000 -0.9458
4 N :py 0.1395 0.0000 -0.3058
5 N :dyz -0.0583 -0.0000 0.5634
6 N :dyz 0.3407 0.0000 -2.2018
7 N :dyz -1.0761 -0.0000 0.4199
8 N :fxxy 0.0014 -0.0181 0.0226
9 N :fyyy 0.0014 0.0060 0.0226
10 N :fyzz -0.0629 -0.0000 -0.1925
11 N :fxxy -0.4491 -0.0024 0.0813
12 N :fyyy -0.4491 0.0008 0.0813
13 N :fyzz 0.4415 -0.0000 0.0127
14 N :g500 -0.0274 0.4346 0.0722
15 N :g500 -0.0274 -0.1449 0.0722
16 N :g500 -0.0037 -0.0000 0.4242
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1606 0.2578 -0.1962 0.0000 0.1564 0.7244 1.8535
2 N :dxy -0.7127 -1.8899 1.4623 -0.0000 -0.7180 -2.4057 -5.7927
3 N :dxy 0.8800 0.4588 -0.5795 0.0000 0.1044 0.1616 0.6631
4 N :fxyz -0.0018 -0.0418 -0.0582 -0.0000 -0.1358 -0.7893 0.2967
5 N :fxyz 0.0160 0.4781 0.6834 0.0000 -0.0332 0.4507 -0.1939
6 N :g500 0.0658 0.1216 -0.0931 0.2042 -0.0035 0.2535 0.5445
7 N :g500 0.0658 0.1216 -0.0931 -0.2042 -0.0035 0.2535 0.5445
8 N :g500 0.0661 0.1340 -0.0791 0.0000 0.5386 0.1318 0.5669
Orbital 8
1 N :dxy -2.9823
2 N :dxy 16.5531
3 N :dxy -1.0953
4 N :fxyz -0.0318
5 N :fxyz 0.0343
6 N :g500 -1.8056
7 N :g500 -1.8056
8 N :g500 -1.7804
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Fri Jan 24 13:56:05 2020
Host name : nazare121
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8130
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8125
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.2346268125779289
Iter. 1: Coupled cluster CC2 energy : -109.2301489016193869
Iter. 2: Coupled cluster CC2 energy : -109.2788134902172743
Iter. 3: Coupled cluster CC2 energy : -109.2971133603288223
Iter. 4: Coupled cluster CC2 energy : -109.2978568971719966
Iter. 5: Coupled cluster CC2 energy : -109.2980745112065932
Iter. 6: Coupled cluster CC2 energy : -109.2980543047604982
Iter. 7: Coupled cluster CC2 energy : -109.2980721397115786
Iter. 8: Coupled cluster CC2 energy : -109.2980785339153726
Iter. 9: Coupled cluster CC2 energy : -109.2980760117399228
Iter. 10: Coupled cluster CC2 energy : -109.2980766573127624
Iter. 11: Coupled cluster CC2 energy : -109.2980763493431766
Iter. 12: Coupled cluster CC2 energy : -109.2980763625985503
Iter. 13: Coupled cluster CC2 energy : -109.2980763586859894
CC2 energy converged to within 0.10D-07 is -109.298076358686
Final 2-norm of the CC vector function: 1.06733816D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5591567226
Total MP2 energy: -109.2346268126
Total CC2 energy: -109.2980763587
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
3 6.22987555D-01 3.81717149D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.54146337
2 0.60700375
3 0.62298755
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.817171D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5414033677 14.7323350508
2 0.5792839875 15.7631191515
3 0.6146738910 16.7261274126
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.756672990996819
@@ 1 2 -108.718792371151380
@@ 1 3 -108.683402467656819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8149 %
Double Excitation Contribution : 9.1851 %
||T1||/||T2|| : 3.1444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.923205 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | -0.076374 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | -0.076375 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.079507 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116633 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190594
Printed all double excitations greater than 0.060614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6725 %
Double Excitation Contribution : 19.3275 %
||T1||/||T2|| : 2.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.862209 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | 0.094077 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.109727 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.129183 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.198938 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.129185 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.198929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.179636
Printed all double excitations greater than 0.087926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0921 %
Double Excitation Contribution : 30.9079 %
||T1||/||T2|| : 1.4951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.179214 |
| 2 2 | 1 1 | 55 | | 0.525510 |
| 3 3 | 1 1 | 70 | | 0.525503 |
| 5 5 | 1 1 | 85 | | 0.170878 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.222191 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.377573 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.222203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.166243
Printed all double excitations greater than 0.111190
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5168031043 14.0629278312
2 0.5445283901 14.8173712358
3 0.6192568731 16.8508366994
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.781273254416320
@@ 1 2 -108.753547968602504
@@ 1 3 -108.678819485555110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9080 %
Double Excitation Contribution (+/-): 1.4147 % / 2.6773 %
||T1||/||T2|| : 4.8413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.791179 |
| 5 5 | 1 1 | 85 | | -0.537908 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.046009 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.063624 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.046009 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.063624 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048500 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5099 %
Double Excitation Contribution (+/-): 1.6852 % / 2.8049 %
||T1||/||T2|| : 4.6120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.572716 |
| 5 5 | 1 1 | 85 | | 0.729215 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.053415 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.053937 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.058616 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.053415 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.053937 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.058616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.042380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3776 %
Double Excitation Contribution (+/-): 5.2290 % / 1.3934 %
||T1||/||T2|| : 3.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.649291 |
| 3 3 | 1 1 | 70 | | 0.649291 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.205977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.193264
Printed all double excitations greater than 0.051468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4470101887 12.1637659905
2 0.5778046451 15.7228641970
3 0.6305355281 17.1577445122
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851066169984080
@@ 2 2 -108.720271713553004
@@ 2 3 -108.667540830623111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7688 %
Double Excitation Contribution : 25.2312 %
||T1||/||T2|| : 1.7214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.195853 |
| 6 5 | 1 1 | 66 | | 0.821615 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.229787 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.177892 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.128810 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.134363 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.276816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.172938
Printed all double excitations greater than 0.100461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4189 %
Double Excitation Contribution : 5.5811 %
||T1||/||T2|| : 4.1131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.966356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069815 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050662 |
| 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.056119 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.092831 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.087143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194339
Printed all double excitations greater than 0.047249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6638 %
Double Excitation Contribution : 9.3362 %
||T1||/||T2|| : 3.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.879007 |
| 6 5 | 1 1 | 66 | | 0.322359 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.064634 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.100821 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.075376 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.088822 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.072727 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086141 |
| 5 1 2 5 | 15 7 1 1 | 47 95 | 21295 | 0.062734 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.089736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061110
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3989200315 10.8551662472
2 0.5614782985 15.2786017058
3 0.6176505486 16.8071263868
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.899156327148020
@@ 2 2 -108.736598060194993
@@ 2 3 -108.680425810036411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0767 %
Double Excitation Contribution (+/-): 1.4914 % / 4.4319 %
||T1||/||T2|| : 3.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.951349 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.083857 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.105759 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | -0.049735 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.061230 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.072237 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.086771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.048676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2269 %
Double Excitation Contribution (+/-): 0.5688 % / 1.2042 %
||T1||/||T2|| : 7.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.968314 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 19 1 2 | 6 47 | (+) 17270 | -0.026679 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.038241 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.038204 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.040995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6062 %
Double Excitation Contribution (+/-): 1.2585 % / 3.1353 %
||T1||/||T2|| : 4.6647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.916644 |
| 6 5 | 1 1 | 66 | | 0.222080 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.061417 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.061786 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.050944 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.043542 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.088748 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.046505 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041923
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4470101887 12.1637659905
2 0.5778046451 15.7228641970
3 0.6305355281 17.1577445122
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851066169984080
@@ 3 2 -108.720271713553018
@@ 3 3 -108.667540830623039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7688 %
Double Excitation Contribution : 25.2312 %
||T1||/||T2|| : 1.7214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.195853 |
| 7 5 | 1 1 | 66 | | 0.821615 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.276816 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.134363 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.128810 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.177892 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.229787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.172938
Printed all double excitations greater than 0.100461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4189 %
Double Excitation Contribution : 5.5811 %
||T1||/||T2|| : 4.1131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.966356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050662 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069815 |
| 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.056119 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.087143 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.092831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194339
Printed all double excitations greater than 0.047249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6638 %
Double Excitation Contribution : 9.3362 %
||T1||/||T2|| : 3.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.879007 |
| 7 5 | 1 1 | 66 | | 0.322359 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.072727 |
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.088822 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.100821 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.075376 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.064634 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.089736 |
| 5 1 3 5 | 7 7 1 1 | 47 95 | 21295 | 0.062734 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061110
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3989200315 10.8551662472
2 0.5614782985 15.2786017058
3 0.6176505486 16.8071263868
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.899156327148020
@@ 3 2 -108.736598060194979
@@ 3 3 -108.680425810036340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0767 %
Double Excitation Contribution (+/-): 1.4914 % / 4.4319 %
||T1||/||T2|| : 3.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.951349 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.086771 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.072237 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.061230 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049735 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.105759 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.083857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.048676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2269 %
Double Excitation Contribution (+/-): 0.5688 % / 1.2042 %
||T1||/||T2|| : 7.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.968314 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 2 1 1 | 13 58 | (+) 18190 | -0.026679 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.040995 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.038241 |
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.038204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6062 %
Double Excitation Contribution (+/-): 1.2585 % / 3.1353 %
||T1||/||T2|| : 4.6647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.916644 |
| 7 5 | 1 1 | 66 | | 0.222080 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.088748 |
| 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.043542 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.050944 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.061786 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043869 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.046505 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.061417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041923
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6230623416 16.9543887646
2 0.6312747858 17.1778607390
3 0.8146250758 22.1670759252
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.675014017064342
@@ 4 2 -108.666801572867556
@@ 4 3 -108.483451282865460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1828 %
Double Excitation Contribution : 29.8172 %
||T1||/||T2|| : 1.5342
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 | 32 | | 0.580153 |
| 3 2 | 1 1 | 17 | | 0.580154 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.260845 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.224368 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.224368 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.260844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.167550
Printed all double excitations greater than 0.109210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7650 %
Double Excitation Contribution : 28.2350 %
||T1||/||T2|| : 1.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.587000 |
| 3 2 | 1 1 | 17 | | -0.587014 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.236260 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.236259 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.236255 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.236254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.169428
Printed all double excitations greater than 0.106273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0293 %
Double Excitation Contribution : 99.9707 %
||T1||/||T2|| : 0.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011710 |
| 3 2 | 5 1 | 21 | | -0.011714 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.499979 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.499986 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499782 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.499955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003423
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6266729016 17.0526370993
2 0.6304843957 17.1563531289
3 0.8151296939 22.1808072822
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.671403457091301
@@ 4 2 -108.667591963016534
@@ 4 3 -108.482946664766274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8534 %
Double Excitation Contribution (+/-): 0.6961 % / 7.4505 %
||T1||/||T2|| : 3.3578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.664278 |
| 3 2 | 1 1 | 17 | | -0.664320 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.129963 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.108616 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.108609 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.129953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191680
Printed all double excitations greater than 0.057085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2619 %
Double Excitation Contribution (+/-): 0.7095 % / 9.0287 %
||T1||/||T2|| : 3.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.658330 |
| 3 2 | 1 1 | 17 | | -0.658296 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.153512 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.110354 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.110360 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.153518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.190013
Printed all double excitations greater than 0.062412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7637 %
Double Excitation Contribution (+/-): 0.0036 % / 99.2327 %
||T1||/||T2|| : 0.0877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.046492 |
| 2 3 | 2 1 | 33 | | -0.038611 |
| 3 2 | 1 1 | 17 | | -0.046384 |
| 3 2 | 2 1 | 18 | | -0.038525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.403975 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.576318 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.577285 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.404518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.017478
Printed all double excitations greater than 0.199235
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2882439966 7.8435181386
2 0.3417576080 9.2996975781
3 0.4621224862 12.5749925228
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.009832362051554
@@ 5 2 -108.956318750681007
@@ 5 3 -108.835953872531263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5081 %
Double Excitation Contribution : 3.4919 %
||T1||/||T2|| : 5.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.690300 |
| 7 3 | 1 1 | 73 | | 0.690300 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.040503 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.040503 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.049018 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3314 %
Double Excitation Contribution : 4.6686 %
||T1||/||T2|| : 4.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.655258 |
| 6 2 | 1 1 | 57 | | -0.490698 |
| 7 3 | 1 1 | 73 | | -0.490698 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062022 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070435 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8752 %
Double Excitation Contribution : 7.1248 %
||T1||/||T2|| : 3.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.216756 |
| 5 1 | 1 2 | 29 | | 0.851823 |
| 6 2 | 1 1 | 57 | | 0.238158 |
| 7 3 | 1 1 | 73 | | 0.238158 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.099509 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.064893 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.110482 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.110482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192744
Printed all double excitations greater than 0.053385
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1649372547 4.4881710075
2 0.2137972223 5.8177183600
3 0.3324385034 9.0461118422
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.133139104009658
@@ 5 2 -109.084279136348542
@@ 5 3 -108.965637855286445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2147 %
Double Excitation Contribution (+/-): 0.2762 % / 0.5091 %
||T1||/||T2|| : 11.2398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.688677 |
| 7 3 | 1 1 | 73 | | 0.688677 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004054 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004054 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.009552 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007865 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.006154 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006370 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004508 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004712 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009552 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.007865 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.006154 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006370 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004508 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004712 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.017246 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007761 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009314 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.014826 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007510 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008390 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004886 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004526 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.014749 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.014826 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011339 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.007510 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.009263 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008390 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.008137 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005848 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004393 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004271 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.017246 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007761 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009314 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004886 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004526 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003692 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003692 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006323 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003772 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009296 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004986 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006210 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009296 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006210 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008030 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008937 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008620 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006234 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006280 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004585 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004776 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003984 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009521 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005425 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003865 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009521 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005425 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003984 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.007047 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006323 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009296 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003772 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006210 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009296 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004986 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006210 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009521 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005425 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003984 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008937 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.008620 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006234 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006280 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004585 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004776 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.007047 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003865 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009521 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005425 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003984 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008030 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.014749 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011339 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.009263 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.008137 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005848 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004393 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.003545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1695 %
Double Excitation Contribution (+/-): 0.2101 % / 0.6204 %
||T1||/||T2|| : 10.9276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.696187 |
| 7 3 | 1 1 | 73 | | 0.696187 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003799 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003799 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.009986 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.008219 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.006428 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007034 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004614 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005127 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009986 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.008219 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.006428 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007034 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004614 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005127 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.018031 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.008217 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.009520 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.016788 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013282 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.010214 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009769 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006891 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004204 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005166 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005215 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.014527 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.016788 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008614 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013282 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.008387 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.010214 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009769 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006891 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005166 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005215 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.018031 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.008217 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009520 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004204 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005878 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009135 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005273 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006179 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.008800 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.009026 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.009189 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.006238 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.005987 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004874 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004543 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.003971 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009252 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005362 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005878 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009135 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005273 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006179 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.009026 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.009189 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006238 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005987 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004874 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004543 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009252 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005362 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003971 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008800 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005160 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004354 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003883 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.004151 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005223 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004498 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005160 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004354 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.014527 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003883 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008614 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008387 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.004151 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005223 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.003645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4535 %
Double Excitation Contribution (+/-): 0.5080 % / 1.0386 %
||T1||/||T2|| : 7.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.944183 |
| 5 1 | 2 2 | 30 | | -0.250040 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043536 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043536 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035853 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024872
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2475097476 6.7350828379
2 0.4129080839 11.2358005156
3 0.6391007614 17.3908163685
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.050566611078295
@@ 6 2 -108.885168274741076
@@ 6 3 -108.658975597243526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3060 %
Double Excitation Contribution : 6.6940 %
||T1||/||T2|| : 3.7335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.952129 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.085510 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.128880 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.107457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193190
Printed all double excitations greater than 0.051745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8714 %
Double Excitation Contribution : 3.1286 %
||T1||/||T2|| : 5.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.955180 |
| 5 2 | 2 1 | 34 | | -0.204465 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.035644 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.038925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3034 %
Double Excitation Contribution : 12.6966 %
||T1||/||T2|| : 2.6222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 34 | | 0.757947 |
| 6 1 | 1 1 | 1 | | 0.482546 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.172520 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.123459 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.111642 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.098896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.186873
Printed all double excitations greater than 0.071264
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2137557591 5.8165900888
2 0.3708430285 10.0911521307
3 0.6318175637 17.1926304755
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.084320599555355
@@ 6 2 -108.927233330162110
@@ 6 3 -108.666258795020354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1399 %
Double Excitation Contribution (+/-): 0.5773 % / 1.2828 %
||T1||/||T2|| : 7.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.973209 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.032737 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.030369 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040982 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052277 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.2155 % / 0.6776 %
||T1||/||T2|| : 10.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.954851 |
| 5 2 | 2 1 | 34 | | -0.231976 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007782 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007880 |
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | -0.005298 |
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.005198 |
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004357 |
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004156 |
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | 0.007662 |
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | 0.013359 |
| 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | 0.008108 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.007215 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012313 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007880 |
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004357 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004788 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.016280 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004329 |
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.005913 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009372 |
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | -0.006020 |
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.005676 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005269 |
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | 0.003783 |
| 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004286 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.004783 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.017097 |
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004264 |
| 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.004252 |
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | -0.005358 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007377 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | 0.008808 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | 0.010525 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | 0.015874 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | 0.016325 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.009885 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.012075 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004014 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.011687 |
| 5 1 1 2 | 16 24 1 1 | 16 54 | (-) 6111 | -0.003881 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006319 |
| 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.004291 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.006624 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | 0.009398 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | 0.015951 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007859 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004335 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.004220 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | -0.005350 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | -0.005922 |
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | -0.004405 |
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.010189 |
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.003870 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004323 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.007090 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.006865 |
| 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | -0.004040 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.013768 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004287 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004280 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (-) 12901 | 0.003882 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004842 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.005499 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004845 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004256 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004610 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (-) 12989 | 0.003932 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006340 |
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | 0.003894 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.008359 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005163 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.005488 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004147 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.004134 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004462 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010425 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.008329 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | -0.010697 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | -0.004210 |
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | -0.008745 |
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004452 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.004821 |
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.004154 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.004601 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.005083 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007901 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.006766 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.004505 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005222 |
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | 0.005570 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007481 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.006198 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005488 |
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.004611 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004842 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004776 |
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004064 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.007248 |
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004190 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007442 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004927 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.009276 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004439 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004352 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.005876 |
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004079 |
| 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004533 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.007290 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.003780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5468 %
Double Excitation Contribution (+/-): 0.8981 % / 3.5551 %
||T1||/||T2|| : 4.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 34 | | 0.216784 |
| 6 1 | 1 1 | 1 | | 0.887013 |
| 6 1 | 2 2 | 18 | | 0.218228 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.063090 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.063711 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.109654 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.061471 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.043467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042205
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2475097476 6.7350828379
2 0.4129080839 11.2358005156
3 0.6391007614 17.3908163685
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.050566611078295
@@ 7 2 -108.885168274741090
@@ 7 3 -108.658975597243526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3060 %
Double Excitation Contribution : 6.6940 %
||T1||/||T2|| : 3.7335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.952129 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.085510 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.107457 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.128880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193190
Printed all double excitations greater than 0.051745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8714 %
Double Excitation Contribution : 3.1286 %
||T1||/||T2|| : 5.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.955180 |
| 5 3 | 2 1 | 42 | | -0.204465 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.035644 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.038925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3034 %
Double Excitation Contribution : 12.6966 %
||T1||/||T2|| : 2.6222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 42 | | 0.757947 |
| 7 1 | 1 1 | 1 | | 0.482546 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.123459 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.111642 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.172520 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.098896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.186873
Printed all double excitations greater than 0.071264
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2137557591 5.8165900888
2 0.3708430285 10.0911521307
3 0.6318175637 17.1926304755
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.084320599555355
@@ 7 2 -108.927233330162125
@@ 7 3 -108.666258795020340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1399 %
Double Excitation Contribution (+/-): 0.5773 % / 1.2828 %
||T1||/||T2|| : 7.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.973209 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.032737 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.030369 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041091 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052277 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1069 %
Double Excitation Contribution (+/-): 0.2155 % / 0.6776 %
||T1||/||T2|| : 10.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.954851 |
| 5 3 | 2 1 | 42 | | -0.231976 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007782 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007880 |
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004357 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007880 |
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | -0.005298 |
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.005198 |
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.004357 |
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004156 |
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.005676 |
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | 0.007662 |
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | 0.013359 |
| 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | 0.008108 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.007215 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012313 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004788 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.016280 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004329 |
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.005913 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009372 |
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | -0.006020 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005269 |
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | 0.003783 |
| 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004286 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.007290 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.011687 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.006624 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | 0.009398 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | 0.015951 |
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.010189 |
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.003870 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.017097 |
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004264 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004323 |
| 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | -0.004040 |
| 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.004220 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | -0.005922 |
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | -0.004405 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.004783 |
| 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.004252 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007377 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.006865 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | 0.010525 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | 0.016325 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.012075 |
| 1 1 5 3 | 20 4 1 1 | 108 42 | (-) 4823 | -0.003881 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006319 |
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | -0.005358 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007859 |
| 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.004291 |
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.004611 |
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004776 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004842 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.013768 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004287 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005488 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010425 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004462 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004280 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (-) 18279 | 0.003882 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004842 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.008329 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | -0.010697 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | -0.004210 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004845 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004256 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004610 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (-) 18367 | 0.003932 |
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004452 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004190 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.004821 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006340 |
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | 0.003894 |
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.004154 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005163 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004064 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.004601 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.005488 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004147 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.004134 |
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | -0.008745 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.005083 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007901 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.006766 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.004505 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005222 |
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | 0.005570 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007481 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.006198 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.005499 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.007248 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.008359 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003866 |
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004014 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.009276 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004439 |
| 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004335 |
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | 0.005350 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004352 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007442 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004927 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.007090 |
| 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004533 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004079 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | -0.008808 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | -0.015874 |
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.009885 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.005876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.003780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5468 %
Double Excitation Contribution (+/-): 0.8981 % / 3.5551 %
||T1||/||T2|| : 4.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 42 | | 0.216784 |
| 7 1 | 1 1 | 1 | | 0.887013 |
| 7 1 | 2 2 | 18 | | 0.218228 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.063090 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.061471 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.109654 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.063711 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.043467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042205
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2568986943 6.9905690749
2 0.2882441790 7.8435231016
3 0.7500183611 20.4090377894
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.041177664339799
@@ 8 2 -109.009832179666532
@@ 8 3 -108.548057997549876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0958 %
Double Excitation Contribution : 2.9042 %
||T1||/||T2|| : 5.7821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.691131 |
| 7 2 | 1 1 | 17 | | -0.691123 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.037801 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.037803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5082 %
Double Excitation Contribution : 3.4918 %
||T1||/||T2|| : 5.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.690299 |
| 7 2 | 1 1 | 17 | | 0.690301 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.039439 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.039439 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.049017 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.049017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7413 %
Double Excitation Contribution : 8.2587 %
||T1||/||T2|| : 3.3329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.669677 |
| 7 2 | 2 1 | 18 | | 0.669572 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.087338 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.100552 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.087341 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.100553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191563
Printed all double excitations greater than 0.057476
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2137951300 5.8176614253
2 0.2537040507 6.9036383996
3 0.7478977509 20.3513330492
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.084281228661098
@@ 8 2 -109.044372307973106
@@ 8 3 -108.550178607797449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1695 %
Double Excitation Contribution (+/-): 0.2101 % / 0.6205 %
||T1||/||T2|| : 10.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.696199 |
| 7 2 | 1 1 | 17 | | 0.696176 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.018872 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.018869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9174 %
Double Excitation Contribution (+/-): 0.2502 % / 0.8324 %
||T1||/||T2|| : 9.5587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.697415 |
| 7 2 | 1 1 | 17 | | 0.697415 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.022082 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.022087 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024294 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6569 %
Double Excitation Contribution (+/-): 0.5391 % / 1.8040 %
||T1||/||T2|| : 6.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.687903 |
| 7 2 | 2 1 | 18 | | 0.688014 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.039168 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.045733 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.039150 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.045752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197643
Printed all double excitations greater than 0.030615
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.2980763586859894
Iter. 1: Coupled cluster CCSD energy : -108.8777029844665947
Iter. 2: Coupled cluster CCSD energy : -109.0646226903217126
Iter. 3: Coupled cluster CCSD energy : -109.0704794667370550
Iter. 4: Coupled cluster CCSD energy : -109.0803426132870584
Iter. 5: Coupled cluster CCSD energy : -109.0852897265614558
Iter. 6: Coupled cluster CCSD energy : -109.0872469138818701
Iter. 7: Coupled cluster CCSD energy : -109.0877636984904626
Iter. 8: Coupled cluster CCSD energy : -109.0879964686353389
Iter. 9: Coupled cluster CCSD energy : -109.0880328248438076
Iter. 10: Coupled cluster CCSD energy : -109.0880040970988176
Iter. 11: Coupled cluster CCSD energy : -109.0880217552152089
Iter. 12: Coupled cluster CCSD energy : -109.0880182979647230
Iter. 13: Coupled cluster CCSD energy : -109.0880184060378895
Iter. 14: Coupled cluster CCSD energy : -109.0880184218085844
Iter. 15: Coupled cluster CCSD energy : -109.0880186593620493
Iter. 16: Coupled cluster CCSD energy : -109.0880188011659868
Iter. 17: Coupled cluster CCSD energy : -109.0880188723957787
Iter. 18: Coupled cluster CCSD energy : -109.0880188272045075
Iter. 19: Coupled cluster CCSD energy : -109.0880188562282740
Iter. 20: Coupled cluster CCSD energy : -109.0880188632871892
CCSD energy converged to within 0.10D-07 is -109.088018863287
Final 2-norm of the CC vector function: 2.19060989D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5591567226
Total RSTAR energy: -109.2980763587
Total CCSD energy: -109.0880188633
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366098033 6.4384802649
2 0.2998862429 8.1603197762
3 0.3647989695 9.9266849183
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.851409060007256
@@ 1 2 -108.788132620338459
@@ 1 3 -108.723219893792759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1898 %
Double Excitation Contribution : 98.8102 %
||T1||/||T2|| : 0.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.065353 |
| 2 2 | 2 1 | 56 | | 0.026709 |
| 3 3 | 1 1 | 70 | | -0.065353 |
| 3 3 | 2 1 | 71 | | 0.026710 |
| 5 5 | 1 1 | 85 | | -0.024260 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.397063 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.199840 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.397063 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.730059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.021816
Printed all double excitations greater than 0.198807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0387 %
Double Excitation Contribution : 99.9613 %
||T1||/||T2|| : 0.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | 0.013293 |
| 2 2 | 11 1 | 65 | | 0.004036 |
| 3 3 | 5 1 | 74 | | 0.013292 |
| 3 3 | 11 1 | 80 | | 0.004035 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282243 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564490 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282246 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282248 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564490 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.003934
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9128 %
Double Excitation Contribution : 92.0872 %
||T1||/||T2|| : 0.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.180775 |
| 2 2 | 2 1 | 56 | | 0.063811 |
| 3 3 | 1 1 | 70 | | 0.180777 |
| 3 3 | 2 1 | 71 | | -0.063812 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.200753 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.200753 |
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.599765 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.599776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.056259
Printed all double excitations greater than 0.191924
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4201617382 11.4331824883
2 0.4272066654 11.6248847079
3 0.5169769999 14.0676597720
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.667857125095040
@@ 1 2 -108.660812197936465
@@ 1 3 -108.571041863385162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6357 %
Double Excitation Contribution (+/-): 6.9348 % / 81.4294 %
||T1||/||T2|| : 0.3629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.316519 |
| 5 5 | 2 1 | 86 | | 0.079465 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.235366 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.588401 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.588401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.068222
Printed all double excitations greater than 0.188005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0357 %
Double Excitation Contribution (+/-): 58.0238 % / 39.9405 %
||T1||/||T2|| : 0.1442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.077670 |
| 1 1 | 2 2 | 29 | | 0.038869 |
| 2 2 | 1 1 | 55 | | -0.058786 |
| 3 3 | 1 1 | 70 | | -0.058786 |
| 5 5 | 1 1 | 85 | | 0.048697 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.231847 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.282885 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.231847 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.282885 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.672603 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.309419 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.309419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.028536
Printed all double excitations greater than 0.197954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5209 %
Double Excitation Contribution (+/-): 0.5438 % / 1.9353 %
||T1||/||T2|| : 6.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.860578 |
| 5 5 | 1 1 | 85 | | -0.399572 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.043615 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.043615 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.052542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031490
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408308839 9.2744801317
2 0.4335566642 11.7976769665
3 0.4619338460 12.5698593628
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.747187979413638
@@ 2 2 -108.654462199079560
@@ 2 3 -108.626085017298280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9076 %
Double Excitation Contribution : 83.0924 %
||T1||/||T2|| : 0.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.103959 |
| 6 5 | 1 1 | 66 | | 0.387223 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189578 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.681774 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.518855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.082238
Printed all double excitations greater than 0.182310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1608 %
Double Excitation Contribution : 91.8392 %
||T1||/||T2|| : 0.2981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.077249 |
| 2 1 | 1 2 | 16 | | 0.058306 |
| 6 5 | 1 1 | 66 | | -0.262513 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.315074 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.791261 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.318893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.057134
Printed all double excitations greater than 0.191666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1587 %
Double Excitation Contribution : 64.8413 %
||T1||/||T2|| : 0.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.573728 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.539748 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.200417 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.163641 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.383535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
Printed all single excitations greater than 0.118590
Printed all double excitations greater than 0.161048
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3055891134 8.3155027758
2 0.3527851089 9.5997711422
3 0.3968961946 10.8000948436
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.782429749861194
@@ 2 2 -108.735233754374704
@@ 2 3 -108.691122668654714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4847 %
Double Excitation Contribution (+/-): 5.1638 % / 92.3515 %
||T1||/||T2|| : 0.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.134680 |
| 2 1 | 2 2 | 17 | | 0.048872 |
| 2 1 | 3 2 | 18 | | 0.042647 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.215747 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.621351 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.659079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.031526
Printed all double excitations greater than 0.197500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7053 %
Double Excitation Contribution (+/-): 12.4338 % / 26.8609 %
||T1||/||T2|| : 1.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.764501 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.343319 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.386474 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.191700 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.232700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.155827
Printed all double excitations greater than 0.125371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7811 %
Double Excitation Contribution (+/-): 9.3916 % / 12.8273 %
||T1||/||T2|| : 1.8710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.863633 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.293871 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.205122 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.192972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.176387
Printed all double excitations greater than 0.094274
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408308839 9.2744801317
2 0.4335566642 11.7976769665
3 0.4619338460 12.5698593628
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.747187979413653
@@ 3 2 -108.654462199079546
@@ 3 3 -108.626085017298280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9076 %
Double Excitation Contribution : 83.0924 %
||T1||/||T2|| : 0.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.103959 |
| 7 5 | 1 1 | 66 | | 0.387223 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.681774 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189578 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.518855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.082238
Printed all double excitations greater than 0.182310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1608 %
Double Excitation Contribution : 91.8392 %
||T1||/||T2|| : 0.2981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.077249 |
| 3 1 | 1 2 | 16 | | 0.058306 |
| 7 5 | 1 1 | 66 | | -0.262513 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.315074 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.318893 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.791261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.057134
Printed all double excitations greater than 0.191666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1587 %
Double Excitation Contribution : 64.8413 %
||T1||/||T2|| : 0.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.573728 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.163641 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.200417 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.539748 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.383535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
Printed all single excitations greater than 0.118590
Printed all double excitations greater than 0.161048
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3055891134 8.3155027758
2 0.3527851089 9.5997711422
3 0.3968961946 10.8000948436
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.782429749861208
@@ 3 2 -108.735233754374704
@@ 3 3 -108.691122668654714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4847 %
Double Excitation Contribution (+/-): 5.1638 % / 92.3515 %
||T1||/||T2|| : 0.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.134680 |
| 3 1 | 2 2 | 17 | | 0.048872 |
| 3 1 | 3 2 | 18 | | 0.042647 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.621351 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.215747 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.659079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.031526
Printed all double excitations greater than 0.197500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7053 %
Double Excitation Contribution (+/-): 12.4338 % / 26.8609 %
||T1||/||T2|| : 1.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.764501 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.191700 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.386474 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.343319 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.232700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.155827
Printed all double excitations greater than 0.125371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7811 %
Double Excitation Contribution (+/-): 9.3916 % / 12.8273 %
||T1||/||T2|| : 1.8710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.863633 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.205122 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.293871 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.192972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.176387
Printed all double excitations greater than 0.094274
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2998861886 8.1603182986
2 0.3648012957 9.9267482164
3 0.3774171164 10.2700421627
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.788132674639073
@@ 4 2 -108.723217567632020
@@ 4 3 -108.710601746851694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0293 %
Double Excitation Contribution : 99.9707 %
||T1||/||T2|| : 0.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011573 |
| 2 3 | 11 1 | 42 | | 0.003513 |
| 3 2 | 5 1 | 21 | | -0.011573 |
| 3 2 | 11 1 | 27 | | -0.003513 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491520 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491520 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491520 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.003425
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4862 %
Double Excitation Contribution : 95.5138 %
||T1||/||T2|| : 0.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.136123 |
| 2 3 | 2 1 | 33 | | -0.048038 |
| 3 2 | 1 1 | 17 | | 0.136123 |
| 3 2 | 2 1 | 18 | | -0.048038 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.196053 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479566 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.423429 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.423429 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.479566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.042361
Printed all double excitations greater than 0.195462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.007852 |
| 2 3 | 5 1 | 36 | | -0.006198 |
| 3 2 | 1 1 | 17 | | 0.007852 |
| 3 2 | 5 1 | 21 | | -0.006198 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.460513 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.521732 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.521732 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.460513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.003014
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366027926 6.4382894952
2 0.2971650710 8.0862729219
3 0.3907762398 10.6335624017
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.851416070664030
@@ 4 2 -108.790853792245088
@@ 4 3 -108.697242623471681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2456 %
Double Excitation Contribution (+/-): 0.0715 % / 99.6829 %
||T1||/||T2|| : 0.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.029849 |
| 2 3 | 5 1 | 36 | | 0.011227 |
| 3 2 | 1 1 | 17 | | -0.029849 |
| 3 2 | 5 1 | 21 | | 0.011227 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.487462 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.484214 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.484214 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.487462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.009911
Printed all double excitations greater than 0.199754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9104 %
Double Excitation Contribution (+/-): 0.1613 % / 98.9283 %
||T1||/||T2|| : 0.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.062511 |
| 3 2 | 1 1 | 17 | | -0.062511 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.492682 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.477994 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477994 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.492682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.019083
Printed all double excitations greater than 0.199088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1318 %
Double Excitation Contribution (+/-): 9.4974 % / 80.3708 %
||T1||/||T2|| : 0.3358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.204982 |
| 2 3 | 2 1 | 33 | | 0.073615 |
| 3 2 | 1 1 | 17 | | 0.204982 |
| 3 2 | 2 1 | 18 | | -0.073613 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.257980 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.392789 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.190009 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.406648 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.190019 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.406646 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.392787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.063661
Printed all double excitations greater than 0.189598
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1770531129 4.8178602796
2 0.2671736775 7.2701655887
3 0.5299491047 14.4206486991
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.910965750427778
@@ 5 2 -108.820845185807755
@@ 5 3 -108.558069758610060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4955 %
Double Excitation Contribution : 5.5045 %
||T1||/||T2|| : 4.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.681337 |
| 7 3 | 1 1 | 73 | | 0.681337 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.084508 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.052143 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.084508 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.052143 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061670 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.061670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8824 %
Double Excitation Contribution : 5.1176 %
||T1||/||T2|| : 4.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.686053 |
| 5 1 | 2 2 | 30 | | -0.213146 |
| 6 2 | 1 1 | 57 | | -0.458961 |
| 7 3 | 1 1 | 73 | | -0.458961 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.061846 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.052002 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.052002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194815
Printed all double excitations greater than 0.045244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1850 %
Double Excitation Contribution : 6.8150 %
||T1||/||T2|| : 3.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.227025 |
| 5 1 | 1 2 | 29 | | 0.641055 |
| 5 1 | 2 2 | 30 | | 0.425847 |
| 6 2 | 1 1 | 57 | | 0.332004 |
| 7 3 | 1 1 | 73 | | 0.332004 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.079274 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054129 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070915 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070915 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.071397 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.071397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.193065
Printed all double excitations greater than 0.052211
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0166765625 0.4537923488
2 0.0943839721 2.5683185289
3 0.2550291599 6.9396964543
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.071342300811168
@@ 5 2 -108.993634891157683
@@ 5 3 -108.832989703405673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4238 %
Double Excitation Contribution (+/-): 0.1645 % / 0.4117 %
||T1||/||T2|| : 13.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.689257 |
| 7 3 | 1 1 | 73 | | 0.689257 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004265 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003467 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004265 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003467 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007033 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006495 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004309 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005231 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003835 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003913 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007033 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006495 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004309 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005231 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003835 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003913 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006268 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004498 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003279 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005108 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003436 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003311 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | 0.003339 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | 0.003339 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003311 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007667 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004498 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007143 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005064 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006545 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004576 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003852 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003623 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006268 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003436 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003279 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005108 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003221 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003221 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007447 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003118 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003526 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003362 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003526 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004407 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003454 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010452 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005822 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003677 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006648 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010452 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006648 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003419 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003381 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003553 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011808 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003044 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005439 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006454 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004122 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004382 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003610 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003592 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004385 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010643 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003204 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005637 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003414 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010643 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005637 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004385 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006655 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003233 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003156 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003884 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007447 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003118 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010452 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003553 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003526 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003362 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004407 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003454 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006648 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010452 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005822 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003677 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006648 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003381 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003419 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003526 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010643 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005637 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004385 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005439 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006454 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004122 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004382 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003610 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003592 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006655 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003414 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003233 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003156 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010643 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003204 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005637 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004385 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011808 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003044 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003884 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007667 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007143 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005064 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006545 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004576 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003852 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.003036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2758 %
Double Excitation Contribution (+/-): 0.0883 % / 0.6359 %
||T1||/||T2|| : 11.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.696228 |
| 7 3 | 1 1 | 73 | | 0.696228 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.020523 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.020523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9973 %
Double Excitation Contribution (+/-): 0.1601 % / 0.8425 %
||T1||/||T2|| : 9.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.933561 |
| 5 1 | 2 2 | 30 | | -0.290358 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028529 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020026
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1765220834 4.8034102335
2 0.3065008841 8.3403133167
3 0.5538315867 15.0705240937
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.911496779868074
@@ 6 2 -108.781517979232859
@@ 6 3 -108.534187276571913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5597 %
Double Excitation Contribution : 5.4403 %
||T1||/||T2|| : 4.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.962109 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062563 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.108294 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.060911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7908 %
Double Excitation Contribution : 4.2092 %
||T1||/||T2|| : 4.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.940298 |
| 5 2 | 2 1 | 34 | | -0.242618 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.043003 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.048189 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.045295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3280 %
Double Excitation Contribution : 43.6720 %
||T1||/||T2|| : 1.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 34 | | 0.229699 |
| 6 1 | 1 1 | 1 | | 0.691622 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.469833 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.173663 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.300748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.150104
Printed all double excitations greater than 0.132170
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1318127202 3.5868065723
2 0.2596533458 7.0655269537
3 0.5670547048 15.4303434405
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.956206143117342
@@ 6 2 -108.828365517495598
@@ 6 3 -108.520964158484546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8342 %
Double Excitation Contribution (+/-): 0.1452 % / 1.0207 %
||T1||/||T2|| : 9.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.977004 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025612 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.036015 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.027596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0389 %
Double Excitation Contribution (+/-): 0.1166 % / 0.8446 %
||T1||/||T2|| : 10.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.944764 |
| 5 2 | 2 1 | 34 | | -0.263846 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.020975 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.019659 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.019772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9046 %
Double Excitation Contribution (+/-): 0.1960 % / 10.8994 %
||T1||/||T2|| : 2.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.918302 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.071003 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.129971 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.067596 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.225571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.188578
Printed all double excitations greater than 0.066620
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1765220834 4.8034102335
2 0.3065008841 8.3403133167
3 0.5538315867 15.0705240937
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.911496779868074
@@ 7 2 -108.781517979232859
@@ 7 3 -108.534187276571913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5597 %
Double Excitation Contribution : 5.4403 %
||T1||/||T2|| : 4.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.962109 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062563 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.060911 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.108294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7908 %
Double Excitation Contribution : 4.2092 %
||T1||/||T2|| : 4.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.940298 |
| 5 3 | 2 1 | 42 | | -0.242618 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.043003 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.048189 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.045295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3280 %
Double Excitation Contribution : 43.6720 %
||T1||/||T2|| : 1.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 42 | | 0.229699 |
| 7 1 | 1 1 | 1 | | 0.691622 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.173663 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.469833 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.300748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.150104
Printed all double excitations greater than 0.132170
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1318127202 3.5868065723
2 0.2596533458 7.0655269537
3 0.5670547048 15.4303434405
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.956206143117356
@@ 7 2 -108.828365517495598
@@ 7 3 -108.520964158484560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8342 %
Double Excitation Contribution (+/-): 0.1452 % / 1.0207 %
||T1||/||T2|| : 9.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.977004 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.036015 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025612 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.027596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0389 %
Double Excitation Contribution (+/-): 0.1166 % / 0.8446 %
||T1||/||T2|| : 10.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.944764 |
| 5 3 | 2 1 | 42 | | -0.263846 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.020975 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.019659 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.019772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9046 %
Double Excitation Contribution (+/-): 0.1960 % / 10.8994 %
||T1||/||T2|| : 2.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.918302 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.129971 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.071003 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.067596 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.225571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.188578
Printed all double excitations greater than 0.066620
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1535413248 4.1780719805
2 0.1770534654 4.8178698734
3 0.6818640867 18.5544656416
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.934477538513448
@@ 8 2 -108.910965397861617
@@ 8 3 -108.406154776609242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2265 %
Double Excitation Contribution : 3.7735 %
||T1||/||T2|| : 5.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.687010 |
| 7 2 | 1 1 | 17 | | -0.687009 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.042340 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.042340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4955 %
Double Excitation Contribution : 5.5045 %
||T1||/||T2|| : 4.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.681337 |
| 7 2 | 1 1 | 17 | | 0.681337 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.047307 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.047307 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.061671 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.061671 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.047268 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.047268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9557 %
Double Excitation Contribution : 18.0443 %
||T1||/||T2|| : 2.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.630451 |
| 7 2 | 2 1 | 18 | | 0.630415 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.152734 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.112429 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.152739 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.112425 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.161776 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.161781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.181059
Printed all double excitations greater than 0.084957
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0943839055 2.5683167149
2 0.1350915038 3.6760268139
3 0.6849470063 18.6383561513
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.993634957820419
@@ 8 2 -108.952927359470223
@@ 8 3 -108.403071857010403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2758 %
Double Excitation Contribution (+/-): 0.0883 % / 0.6359 %
||T1||/||T2|| : 11.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.696227 |
| 7 2 | 1 1 | 17 | | 0.696227 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004437 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003662 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004437 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003662 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.008033 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006595 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004841 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.008033 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006595 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004841 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006132 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003830 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004416 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006132 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003830 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004416 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.009341 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006753 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005356 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005546 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003666 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015982 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008520 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008091 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.009341 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006753 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005356 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005546 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003666 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015982 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008520 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008091 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006954 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010756 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003812 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003459 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006720 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.005937 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003770 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003746 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012136 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.003920 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006274 |
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003424 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004027 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003458 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003582 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005032 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003485 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010701 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005633 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004438 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003821 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006954 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003459 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.005937 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003770 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010756 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006720 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003746 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003812 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010701 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.003920 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006274 |
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003424 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003458 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004027 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003485 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003582 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005032 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005633 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004438 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012136 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003821 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005276 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005239 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003642 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012310 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006577 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005750 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007020 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003872 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003491 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005663 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005721 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003524 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004598 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.003746 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003410 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006395 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004236 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005276 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005239 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003642 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005750 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005663 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003410 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006395 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003872 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004236 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005721 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003524 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.003746 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012310 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006577 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007020 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004598 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.003404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.1032 % / 1.0667 %
||T1||/||T2|| : 9.1914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.696197 |
| 7 2 | 1 1 | 17 | | 0.696197 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.022126 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.022126 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030388 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4712 %
Double Excitation Contribution (+/-): 1.0225 % / 4.5062 %
||T1||/||T2|| : 4.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.674508 |
| 7 2 | 2 1 | 18 | | 0.674522 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.060999 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.088749 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.060998 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.062549 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.088750 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.062548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194393
Printed all double excitations greater than 0.047027
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.0880188632871892
Iter. 1: Coupled cluster CC3 energy : -109.1793092850053455
Iter. 2: Coupled cluster CC3 energy : -109.1472757375766065
Iter. 3: Coupled cluster CC3 energy : -109.1500320705500400
Iter. 4: Coupled cluster CC3 energy : -109.1519494188537323
Iter. 5: Coupled cluster CC3 energy : -109.1530836660443669
Iter. 6: Coupled cluster CC3 energy : -109.1539743746706677
Iter. 7: Coupled cluster CC3 energy : -109.1544598453312744
Iter. 8: Coupled cluster CC3 energy : -109.1545248234996563
Iter. 9: Coupled cluster CC3 energy : -109.1545390518467968
Iter. 10: Coupled cluster CC3 energy : -109.1545319570939370
Iter. 11: Coupled cluster CC3 energy : -109.1545374386868019
Iter. 12: Coupled cluster CC3 energy : -109.1545395968887959
Iter. 13: Coupled cluster CC3 energy : -109.1545422382480410
Iter. 14: Coupled cluster CC3 energy : -109.1545433107726666
Iter. 15: Coupled cluster CC3 energy : -109.1545435417721848
Iter. 16: Coupled cluster CC3 energy : -109.1545436108437457
Iter. 17: Coupled cluster CC3 energy : -109.1545436066427186
CC3 energy converged to within 0.10D-07 is -109.154543606643
Final 2-norm of the CC vector function: 5.29917329D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5591567226
Total RSTAR energy: -109.0880188633
Total CC3 energy: -109.1545436066
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.364799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1689562264 4.5975327916
2 0.2426010958 6.6015116279
3 0.2952651602 8.0345737192
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.985587380229319
@@ 1 2 -108.911942510829391
@@ 1 3 -108.859278446400225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8412 %
Double Excitation Contribution : 99.1588 %
||T1||/||T2|| : 0.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.018745 |
| 2 2 | 1 1 | 55 | | -0.054780 |
| 2 2 | 2 1 | 56 | | 0.022714 |
| 3 3 | 1 1 | 70 | | -0.054780 |
| 3 3 | 2 1 | 71 | | 0.022714 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398059 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.220098 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398059 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.018343
Printed all double excitations greater than 0.199157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | 0.012687 |
| 2 2 | 11 1 | 65 | | 0.004034 |
| 3 3 | 5 1 | 74 | | 0.012687 |
| 3 3 | 11 1 | 80 | | 0.004034 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281929 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563861 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281929 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281931 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563863 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.003770
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9211 %
Double Excitation Contribution : 98.0789 %
||T1||/||T2|| : 0.1400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.085509 |
| 2 2 | 2 1 | 56 | | 0.034906 |
| 3 3 | 1 1 | 70 | | 0.085508 |
| 3 3 | 2 1 | 71 | | -0.034906 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.507049 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.507047 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.348710 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.348713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8800
Printed all single excitations greater than 0.027721
Printed all double excitations greater than 0.198070
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= 0.295265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171524 4.667408
2 0.244963 6.665793
3 0.298279 8.116578
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= 0.298279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171424 4.664687
2 0.244864 6.663080
3 0.298157 8.113255
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= 0.298157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171428 4.664806
2 0.244868 6.663190
3 0.298162 8.113388
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.856382062092948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8602 %
Double Excitation Contribution : 99.1398 %
||T1||/||T2|| : 0.0931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.055508 |
| 2 2 | 2 1 | 56 | | 0.022952 |
| 3 3 | 1 1 | 70 | | -0.055508 |
| 3 3 | 2 1 | 71 | | 0.022952 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398232 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219909 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398232 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.018549
Printed all double excitations greater than 0.199138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0356 %
Double Excitation Contribution : 99.9644 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | 0.012701 |
| 2 2 | 11 1 | 65 | | 0.004035 |
| 3 3 | 5 1 | 74 | | 0.012701 |
| 3 3 | 11 1 | 80 | | 0.004035 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281919 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563839 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281919 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281920 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563839 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.003774
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1008 %
Double Excitation Contribution : 97.8992 %
||T1||/||T2|| : 0.1465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.089840 |
| 2 2 | 2 1 | 56 | | 0.036113 |
| 3 3 | 1 1 | 70 | | 0.089840 |
| 3 3 | 2 1 | 71 | | -0.036113 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.513781 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.513781 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.337434 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.337433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8800
Printed all single excitations greater than 0.028989
Printed all double excitations greater than 0.197888
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= 0.244868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173314 4.716101
2 0.246598 6.710281
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= 0.246598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173254 4.714472
2 0.246543 6.708782
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.908000389527245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8749 %
Double Excitation Contribution : 99.1251 %
||T1||/||T2|| : 0.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.056057 |
| 2 2 | 2 1 | 56 | | 0.023140 |
| 3 3 | 1 1 | 70 | | -0.056057 |
| 3 3 | 2 1 | 71 | | 0.023140 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398347 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219782 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398347 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.018707
Printed all double excitations greater than 0.199123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0357 %
Double Excitation Contribution : 99.9643 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | 0.012711 |
| 2 2 | 11 1 | 65 | | 0.004036 |
| 3 3 | 5 1 | 74 | | 0.012711 |
| 3 3 | 11 1 | 80 | | 0.004036 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281911 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563823 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281911 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281912 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563823 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.003777
Printed all double excitations greater than 0.199964
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175715 4.781456
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175634 4.779255
Converged root to diff. 0.000081 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.978909217043096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8933 %
Double Excitation Contribution : 99.1067 %
||T1||/||T2|| : 0.0949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.056730 |
| 2 2 | 2 1 | 56 | | 0.023370 |
| 3 3 | 1 1 | 70 | | -0.056730 |
| 3 3 | 2 1 | 71 | | 0.023370 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398546 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219586 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398546 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.018903
Printed all double excitations greater than 0.199105
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.516977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3235470261 8.8041624368
2 0.3382827941 9.2051430816
3 0.4851569539 13.2017922741
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.830996580558732
@@ 1 2 -108.816260812551704
@@ 1 3 -108.669386652766690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5732 %
Double Excitation Contribution (+/-): 5.8552 % / 88.5716 %
||T1||/||T2|| : 0.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.222311 |
| 5 5 | 2 1 | 86 | | 0.055142 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.210063 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.616757 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.616757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.047215
Printed all double excitations greater than 0.194347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1838 %
Double Excitation Contribution (+/-): 61.8251 % / 36.9911 %
||T1||/||T2|| : 0.1095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.043679 |
| 1 1 | 2 2 | 29 | | 0.027039 |
| 1 1 | 6 2 | 33 | | 0.022189 |
| 2 2 | 1 1 | 55 | | 0.034867 |
| 3 3 | 1 1 | 70 | | 0.034867 |
| 5 5 | 1 1 | 85 | | 0.066478 |
| 5 5 | 2 1 | 86 | | -0.023980 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.267148 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.333179 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267148 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.333179 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.669637 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.232042 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.232042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.021760
Printed all double excitations greater than 0.198813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1736 %
Double Excitation Contribution (+/-): 1.0444 % / 2.7820 %
||T1||/||T2|| : 5.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.929712 |
| 5 5 | 1 1 | 85 | | -0.199423 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.069832 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.069832 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.067238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039122
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= 0.485157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325122 8.847013
2 0.340067 9.253698
3 0.486246 13.231435
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= 0.486246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325071 8.845629
2 0.340007 9.252073
3 0.486217 13.230634
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.668326732592732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5757 %
Double Excitation Contribution (+/-): 5.4970 % / 88.9272 %
||T1||/||T2|| : 0.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.222121 |
| 5 5 | 2 1 | 86 | | 0.055060 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.203511 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.618514 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.618514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.047226
Printed all double excitations greater than 0.194344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2009 %
Double Excitation Contribution (+/-): 62.2150 % / 36.5841 %
||T1||/||T2|| : 0.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.043957 |
| 1 1 | 2 2 | 29 | | 0.027383 |
| 1 1 | 6 2 | 33 | | 0.022155 |
| 2 2 | 1 1 | 55 | | 0.032718 |
| 3 3 | 1 1 | 70 | | 0.032718 |
| 5 5 | 1 1 | 85 | | 0.069433 |
| 5 5 | 2 1 | 86 | | -0.024703 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.267846 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.334228 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267846 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.334228 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.671895 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.226453 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.226453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.021917
Printed all double excitations greater than 0.198795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2144 %
Double Excitation Contribution (+/-): 1.0261 % / 2.7595 %
||T1||/||T2|| : 5.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.928720 |
| 5 5 | 1 1 | 85 | | -0.202701 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.069351 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.069351 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.066873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038913
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= 0.340007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331710 9.026276
2 0.347537 9.456964
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= 0.347537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331391 9.017604
2 0.347173 9.447051
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= 0.347173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331406 9.018010
2 0.347190 9.447525
Converged root to diff. -0.000017 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.807353454610578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5873 %
Double Excitation Contribution (+/-): 4.2680 % / 90.1447 %
||T1||/||T2|| : 0.2433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.221457 |
| 5 5 | 2 1 | 86 | | 0.054850 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.624428 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.624429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.047275
Printed all double excitations greater than 0.194332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2995 %
Double Excitation Contribution (+/-): 63.5488 % / 35.1518 %
||T1||/||T2|| : 0.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.045201 |
| 1 1 | 2 2 | 29 | | 0.028698 |
| 2 2 | 1 1 | 55 | | 0.024486 |
| 3 3 | 1 1 | 70 | | 0.024486 |
| 5 5 | 1 1 | 85 | | 0.080496 |
| 5 5 | 2 1 | 86 | | -0.027428 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.269998 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.337619 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.269998 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.337619 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.679748 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.206003 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.206003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.022799
Printed all double excitations greater than 0.198696
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332076 9.036244
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332049 9.035510
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.822494704814545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5911 %
Double Excitation Contribution (+/-): 4.1532 % / 90.2557 %
||T1||/||T2|| : 0.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.221460 |
| 5 5 | 2 1 | 86 | | 0.054844 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.624962 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.624963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9128
Printed all single excitations greater than 0.047291
Printed all double excitations greater than 0.194328
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.461934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2525472316 6.8721597508
2 0.3462668160 9.4223993703
3 0.3966113729 10.7923444495
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.901996375022179
@@ 2 2 -108.808276790608090
@@ 2 3 -108.757932233761466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4487 %
Double Excitation Contribution : 93.5513 %
||T1||/||T2|| : 0.2625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.074298 |
| 6 5 | 1 1 | 66 | | 0.233879 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.225971 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709890 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.567544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.050789
Printed all double excitations greater than 0.193444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0319 %
Double Excitation Contribution : 98.9681 %
||T1||/||T2|| : 0.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.027194 |
| 2 1 | 1 2 | 16 | | 0.041742 |
| 2 1 | 2 2 | 17 | | -0.020830 |
| 6 5 | 1 1 | 66 | | -0.082183 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.430514 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.822733 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.224289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.020317
Printed all double excitations greater than 0.198965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0602 %
Double Excitation Contribution : 92.9398 %
||T1||/||T2|| : 0.2756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.070356 |
| 6 5 | 1 1 | 66 | | 0.245247 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.704827 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.530849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.053142
Printed all double excitations greater than 0.192811
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= 0.396611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256053 6.967546
2 0.349679 9.515247
3 0.399056 10.858873
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= 0.399056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255925 6.964080
2 0.349555 9.511889
3 0.398969 10.856488
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.755574984057333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6685 %
Double Excitation Contribution : 93.3315 %
||T1||/||T2|| : 0.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.075933 |
| 6 5 | 1 1 | 66 | | 0.237853 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.224969 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709517 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.566598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.051647
Printed all double excitations greater than 0.193216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0919 %
Double Excitation Contribution : 98.9081 %
||T1||/||T2|| : 0.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.028322 |
| 2 1 | 1 2 | 16 | | 0.042533 |
| 2 1 | 2 2 | 17 | | -0.020974 |
| 6 5 | 1 1 | 66 | | -0.084895 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.427925 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.822924 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.226187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.020899
Printed all double excitations greater than 0.198905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3852 %
Double Excitation Contribution : 92.6148 %
||T1||/||T2|| : 0.2824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.071295 |
| 6 5 | 1 1 | 66 | | 0.251275 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.703251 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.529499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.054352
Printed all double excitations greater than 0.192473
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= 0.349555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258431 7.032262
2 0.352006 9.578569
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= 0.352006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258310 7.028965
2 0.351888 9.575349
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= 0.351888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258316 7.029134
2 0.351893 9.575504
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.802650299703743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8227 %
Double Excitation Contribution : 93.1773 %
||T1||/||T2|| : 0.2706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.077053 |
| 6 5 | 1 1 | 66 | | 0.240600 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.224282 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709275 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.565896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.052241
Printed all double excitations greater than 0.193057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1347 %
Double Excitation Contribution : 98.8653 %
||T1||/||T2|| : 0.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.029145 |
| 2 1 | 1 2 | 16 | | 0.043043 |
| 6 5 | 1 1 | 66 | | -0.086783 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.426157 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823026 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.227523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.021305
Printed all double excitations greater than 0.198862
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262737 7.149425
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262539 7.144056
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262549 7.144310
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.891995027990063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1006 %
Double Excitation Contribution : 92.8994 %
||T1||/||T2|| : 0.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.078962 |
| 6 5 | 1 1 | 66 | | 0.245492 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.223113 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.708863 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.564536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.053294
Printed all double excitations greater than 0.192769
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.396896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2158384047 5.8732617572
2 0.2657818791 7.2322928277
3 0.3278744803 8.9219184549
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.938705201956992
@@ 2 2 -108.888761727560819
@@ 2 3 -108.826669126387017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2548 %
Double Excitation Contribution (+/-): 4.0508 % / 93.6944 %
||T1||/||T2|| : 0.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.105940 |
| 2 1 | 2 2 | 17 | | 0.045527 |
| 2 1 | 3 2 | 18 | | 0.038337 |
| 6 5 | 1 1 | 66 | | -0.080996 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.635873 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.662362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.030032
Printed all double excitations greater than 0.197732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0846 %
Double Excitation Contribution (+/-): 33.7986 % / 53.1168 %
||T1||/||T2|| : 0.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.353551 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.568278 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.578437 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.204396 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.352008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.072345
Printed all double excitations greater than 0.186457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4382 %
Double Excitation Contribution (+/-): 0.8223 % / 96.7395 %
||T1||/||T2|| : 0.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.062341 |
| 2 1 | 1 2 | 16 | | 0.074988 |
| 6 5 | 1 1 | 66 | | -0.109858 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.409697 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.809070 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.254688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.031229
Printed all double excitations greater than 0.197547
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= 0.327874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219343 5.968632
2 0.269830 7.342455
3 0.331364 9.016865
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= 0.331364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219171 5.963946
2 0.269635 7.337151
3 0.331193 9.012207
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= 0.331193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219179 5.964176
2 0.269644 7.337383
3 0.331201 9.012424
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.823343094144221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2277 %
Double Excitation Contribution (+/-): 4.0735 % / 93.6988 %
||T1||/||T2|| : 0.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.107817 |
| 2 1 | 2 2 | 17 | | 0.045697 |
| 2 1 | 3 2 | 18 | | 0.038582 |
| 6 5 | 1 1 | 66 | | -0.076339 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.635948 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.029851
Printed all double excitations greater than 0.197760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6343 %
Double Excitation Contribution (+/-): 33.5304 % / 52.8352 %
||T1||/||T2|| : 0.3973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.360851 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.566008 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.576753 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205201 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.350483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.073849
Printed all double excitations greater than 0.185866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7989 %
Double Excitation Contribution (+/-): 0.8830 % / 96.3181 %
||T1||/||T2|| : 0.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.064760 |
| 2 1 | 1 2 | 16 | | 0.076597 |
| 6 5 | 1 1 | 66 | | -0.122676 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.408987 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.807579 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.252230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.033460
Printed all double excitations greater than 0.197181
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= 0.269644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222120 6.044179
2 0.273020 7.429264
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= 0.273020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221963 6.039908
2 0.272845 7.424500
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= 0.272845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221971 6.040129
2 0.272853 7.424721
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.881690140364910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2098 %
Double Excitation Contribution (+/-): 4.0904 % / 93.6998 %
||T1||/||T2|| : 0.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.109347 |
| 2 1 | 2 2 | 17 | | 0.045853 |
| 2 1 | 3 2 | 18 | | 0.038790 |
| 6 5 | 1 1 | 66 | | -0.072555 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.636019 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.029731
Printed all double excitations greater than 0.197778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1197 %
Double Excitation Contribution (+/-): 33.2908 % / 52.5895 %
||T1||/||T2|| : 0.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.367181 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.563965 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.575287 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205755 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.349186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.075152
Printed all double excitations greater than 0.185343
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224282 6.103019
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224179 6.100222
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224184 6.100346
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.930360024930010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1989 %
Double Excitation Contribution (+/-): 4.1001 % / 93.7011 %
||T1||/||T2|| : 0.1499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.110529 |
| 2 1 | 2 2 | 17 | | 0.045980 |
| 2 1 | 3 2 | 18 | | 0.038952 |
| 6 5 | 1 1 | 66 | | -0.069661 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.636050 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.029657
Printed all double excitations greater than 0.197789
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.461934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2525472316 6.8721597508
2 0.3462668160 9.4223993703
3 0.3966113729 10.7923444495
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.901996375022179
@@ 3 2 -108.808276790608090
@@ 3 3 -108.757932233761466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4487 %
Double Excitation Contribution : 93.5513 %
||T1||/||T2|| : 0.2625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.074298 |
| 7 5 | 1 1 | 66 | | 0.233879 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709890 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.225971 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.567544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.050789
Printed all double excitations greater than 0.193444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0319 %
Double Excitation Contribution : 98.9681 %
||T1||/||T2|| : 0.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.027194 |
| 3 1 | 1 2 | 16 | | 0.041742 |
| 3 1 | 2 2 | 17 | | -0.020830 |
| 7 5 | 1 1 | 66 | | -0.082183 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.430514 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.224289 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.822733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.020317
Printed all double excitations greater than 0.198965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0602 %
Double Excitation Contribution : 92.9398 %
||T1||/||T2|| : 0.2756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.070356 |
| 7 5 | 1 1 | 66 | | 0.245247 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.704827 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.530849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.053142
Printed all double excitations greater than 0.192811
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= 0.396611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256053 6.967546
2 0.349679 9.515247
3 0.399056 10.858873
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= 0.399056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255925 6.964080
2 0.349555 9.511889
3 0.398969 10.856488
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.755574984057318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6685 %
Double Excitation Contribution : 93.3315 %
||T1||/||T2|| : 0.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.075933 |
| 7 5 | 1 1 | 66 | | 0.237853 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709517 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.224969 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.051647
Printed all double excitations greater than 0.193216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0919 %
Double Excitation Contribution : 98.9081 %
||T1||/||T2|| : 0.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.028322 |
| 3 1 | 1 2 | 16 | | 0.042533 |
| 3 1 | 2 2 | 17 | | -0.020974 |
| 7 5 | 1 1 | 66 | | -0.084895 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.427925 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.226187 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.822924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.020899
Printed all double excitations greater than 0.198905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3852 %
Double Excitation Contribution : 92.6148 %
||T1||/||T2|| : 0.2824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.071295 |
| 7 5 | 1 1 | 66 | | 0.251275 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.703251 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.529499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.054352
Printed all double excitations greater than 0.192473
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= 0.349555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258431 7.032262
2 0.352006 9.578569
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= 0.352006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258310 7.028965
2 0.351888 9.575349
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= 0.351888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258316 7.029134
2 0.351893 9.575504
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.802650299703728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8227 %
Double Excitation Contribution : 93.1773 %
||T1||/||T2|| : 0.2706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.077053 |
| 7 5 | 1 1 | 66 | | 0.240600 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709275 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.224282 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.565896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.052241
Printed all double excitations greater than 0.193057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1347 %
Double Excitation Contribution : 98.8653 %
||T1||/||T2|| : 0.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.029145 |
| 3 1 | 1 2 | 16 | | 0.043043 |
| 7 5 | 1 1 | 66 | | -0.086783 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.426157 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.227523 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.021305
Printed all double excitations greater than 0.198862
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262737 7.149425
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262539 7.144056
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262549 7.144310
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.891995027990063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1006 %
Double Excitation Contribution : 92.8994 %
||T1||/||T2|| : 0.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.078962 |
| 7 5 | 1 1 | 66 | | 0.245492 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.708863 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.223113 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.564536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.053294
Printed all double excitations greater than 0.192769
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.396896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2158384047 5.8732617572
2 0.2657818791 7.2322928277
3 0.3278744803 8.9219184549
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.938705201956992
@@ 3 2 -108.888761727560819
@@ 3 3 -108.826669126387017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2548 %
Double Excitation Contribution (+/-): 4.0508 % / 93.6944 %
||T1||/||T2|| : 0.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.105940 |
| 3 1 | 2 2 | 17 | | 0.045527 |
| 3 1 | 3 2 | 18 | | 0.038337 |
| 7 5 | 1 1 | 66 | | -0.080996 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.635873 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.662362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.030032
Printed all double excitations greater than 0.197732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0846 %
Double Excitation Contribution (+/-): 33.7986 % / 53.1168 %
||T1||/||T2|| : 0.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.353551 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.204396 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.578437 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568278 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.352008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.072345
Printed all double excitations greater than 0.186457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4382 %
Double Excitation Contribution (+/-): 0.8223 % / 96.7395 %
||T1||/||T2|| : 0.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.062341 |
| 3 1 | 1 2 | 16 | | 0.074988 |
| 7 5 | 1 1 | 66 | | -0.109858 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.409697 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.254688 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.809070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.031229
Printed all double excitations greater than 0.197547
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= 0.327874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219343 5.968632
2 0.269830 7.342455
3 0.331364 9.016865
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= 0.331364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219171 5.963946
2 0.269635 7.337151
3 0.331193 9.012207
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= 0.331193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219179 5.964176
2 0.269644 7.337383
3 0.331201 9.012424
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.823343094144221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2277 %
Double Excitation Contribution (+/-): 4.0735 % / 93.6988 %
||T1||/||T2|| : 0.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.107817 |
| 3 1 | 2 2 | 17 | | 0.045697 |
| 3 1 | 3 2 | 18 | | 0.038582 |
| 7 5 | 1 1 | 66 | | -0.076339 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.635948 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.029851
Printed all double excitations greater than 0.197760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6343 %
Double Excitation Contribution (+/-): 33.5304 % / 52.8352 %
||T1||/||T2|| : 0.3973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.360851 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205201 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.576753 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.566008 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.350483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.073849
Printed all double excitations greater than 0.185866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7989 %
Double Excitation Contribution (+/-): 0.8830 % / 96.3181 %
||T1||/||T2|| : 0.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.064760 |
| 3 1 | 1 2 | 16 | | 0.076597 |
| 7 5 | 1 1 | 66 | | -0.122676 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.408987 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.252230 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.807579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.033460
Printed all double excitations greater than 0.197181
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= 0.269644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222120 6.044179
2 0.273020 7.429264
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= 0.273020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221963 6.039908
2 0.272845 7.424500
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= 0.272845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221971 6.040129
2 0.272853 7.424721
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.881690140364924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2098 %
Double Excitation Contribution (+/-): 4.0904 % / 93.6998 %
||T1||/||T2|| : 0.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.109347 |
| 3 1 | 2 2 | 17 | | 0.045853 |
| 3 1 | 3 2 | 18 | | 0.038790 |
| 7 5 | 1 1 | 66 | | -0.072555 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.636019 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.029731
Printed all double excitations greater than 0.197778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1197 %
Double Excitation Contribution (+/-): 33.2908 % / 52.5895 %
||T1||/||T2|| : 0.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.367181 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205755 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.575287 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.563965 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.349186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.075152
Printed all double excitations greater than 0.185343
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224282 6.103019
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224179 6.100222
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224184 6.100346
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.930360024930010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1989 %
Double Excitation Contribution (+/-): 4.1001 % / 93.7011 %
||T1||/||T2|| : 0.1499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.110529 |
| 3 1 | 2 2 | 17 | | 0.045980 |
| 3 1 | 3 2 | 18 | | 0.038952 |
| 7 5 | 1 1 | 66 | | -0.069661 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.636050 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.029657
Printed all double excitations greater than 0.197789
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.377417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421584215 6.5894658482
2 0.2946961195 8.0190893326
3 0.3069391521 8.3522391973
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.912385185102096
@@ 4 2 -108.859847487153004
@@ 4 3 -108.847604454527442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011048 |
| 2 3 | 11 1 | 42 | | 0.003513 |
| 3 2 | 5 1 | 21 | | -0.011048 |
| 3 2 | 11 1 | 27 | | -0.003513 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491118 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491118 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491118 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.003283
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0240 %
Double Excitation Contribution : 98.9760 %
||T1||/||T2|| : 0.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.062366 |
| 2 3 | 2 1 | 33 | | -0.025543 |
| 2 3 | 3 1 | 34 | | -0.020285 |
| 3 2 | 1 1 | 17 | | 0.062366 |
| 3 2 | 2 1 | 18 | | -0.025543 |
| 3 2 | 3 1 | 19 | | -0.020285 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.288447 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.630814 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.630814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.020239
Printed all double excitations greater than 0.198973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9736 %
Double Excitation Contribution : 99.0264 %
||T1||/||T2|| : 0.0992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.062768 |
| 2 3 | 2 1 | 33 | | -0.023206 |
| 3 2 | 1 1 | 17 | | 0.062768 |
| 3 2 | 2 1 | 18 | | -0.023206 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.658426 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.658426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.019734
Printed all double excitations greater than 0.199024
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= 0.306939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244576 6.655254
2 0.297787 8.103205
3 0.309551 8.423314
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= 0.309551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244488 6.652869
2 0.297680 8.100285
3 0.309456 8.420738
Converged root to diff. 0.000095 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.845087181579117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011061 |
| 2 3 | 11 1 | 42 | | 0.003514 |
| 3 2 | 5 1 | 21 | | -0.011061 |
| 3 2 | 11 1 | 27 | | -0.003514 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491102 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491102 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491102 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.003287
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1232 %
Double Excitation Contribution : 98.8768 %
||T1||/||T2|| : 0.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.065639 |
| 2 3 | 2 1 | 33 | | -0.026452 |
| 3 2 | 1 1 | 17 | | 0.065639 |
| 3 2 | 2 1 | 18 | | -0.026452 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.284908 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.628290 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.628290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.021196
Printed all double excitations greater than 0.198874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9645 %
Double Excitation Contribution : 99.0355 %
||T1||/||T2|| : 0.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.062594 |
| 2 3 | 2 1 | 33 | | -0.022918 |
| 3 2 | 1 1 | 17 | | 0.062594 |
| 3 2 | 2 1 | 18 | | -0.022918 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.655793 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.655793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.019642
Printed all double excitations greater than 0.199033
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= 0.297680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244884 6.663628
2 0.298176 8.113779
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= 0.298176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244867 6.663179
2 0.298155 8.113218
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.856388327051235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011059 |
| 2 3 | 11 1 | 42 | | 0.003514 |
| 3 2 | 5 1 | 21 | | -0.011059 |
| 3 2 | 11 1 | 27 | | -0.003514 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491100 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491100 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491100 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.003286
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1398 %
Double Excitation Contribution : 98.8602 %
||T1||/||T2|| : 0.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.066168 |
| 2 3 | 2 1 | 33 | | -0.026603 |
| 3 2 | 1 1 | 17 | | 0.066168 |
| 3 2 | 2 1 | 18 | | -0.026603 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.284445 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.627771 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.627771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.021352
Printed all double excitations greater than 0.198857
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246599 6.710290
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246543 6.708783
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.908000377860148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011071 |
| 2 3 | 11 1 | 42 | | 0.003515 |
| 3 2 | 5 1 | 21 | | -0.011071 |
| 3 2 | 11 1 | 27 | | -0.003515 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491088 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491088 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491088 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.003290
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.390776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1719423680 4.6787898380
2 0.2238412982 6.0910315672
3 0.3238991714 8.8137447995
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.982601238628860
@@ 4 2 -108.930702308450293
@@ 4 3 -108.830644435197243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2558 %
Double Excitation Contribution (+/-): 0.0643 % / 99.6799 %
||T1||/||T2|| : 0.0506
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 | 32 | | -0.031152 |
| 2 3 | 5 1 | 36 | | 0.010786 |
| 3 2 | 1 1 | 17 | | -0.031152 |
| 3 2 | 5 1 | 21 | | 0.010786 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.480997 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.488118 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.488118 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.480997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.010116
Printed all double excitations greater than 0.199744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7578 %
Double Excitation Contribution (+/-): 0.2077 % / 99.0345 %
||T1||/||T2|| : 0.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.057326 |
| 3 2 | 1 1 | 17 | | -0.057326 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.460393 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.502064 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.502064 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.460393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.017411
Printed all double excitations greater than 0.199241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2000 %
Double Excitation Contribution (+/-): 10.6111 % / 86.1889 %
||T1||/||T2|| : 0.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.110707 |
| 2 3 | 2 1 | 33 | | 0.047706 |
| 3 2 | 1 1 | 17 | | 0.110707 |
| 3 2 | 2 1 | 18 | | -0.047706 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.391216 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.424290 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.204825 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.346659 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.204825 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.346659 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.424289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.035777
Printed all double excitations greater than 0.196774
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= 0.323899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174450 4.747037
2 0.226737 6.169828
3 0.326825 8.893362
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= 0.326825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174343 4.744111
2 0.226615 6.166513
3 0.326702 8.890011
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= 0.326702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174347 4.744234
2 0.226620 6.166654
3 0.326707 8.890141
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.827836917171098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2546 %
Double Excitation Contribution (+/-): 0.0642 % / 99.6813 %
||T1||/||T2|| : 0.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.031043 |
| 2 3 | 5 1 | 36 | | 0.010794 |
| 3 2 | 1 1 | 17 | | -0.031043 |
| 3 2 | 5 1 | 21 | | 0.010794 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481124 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487980 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487980 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.010091
Printed all double excitations greater than 0.199745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7573 %
Double Excitation Contribution (+/-): 0.2027 % / 99.0400 %
||T1||/||T2|| : 0.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.057270 |
| 3 2 | 1 1 | 17 | | -0.057270 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.461724 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.501121 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.501121 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.461724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.017404
Printed all double excitations greater than 0.199241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4163 %
Double Excitation Contribution (+/-): 10.6167 % / 85.9670 %
||T1||/||T2|| : 0.1881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.114924 |
| 2 3 | 2 1 | 33 | | 0.048578 |
| 3 2 | 1 1 | 17 | | 0.114924 |
| 3 2 | 2 1 | 18 | | -0.048578 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.384746 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.423287 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.204787 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.349828 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.204787 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.349827 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.423286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.036967
Printed all double excitations greater than 0.196554
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= 0.226620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177866 4.839985
2 0.230652 6.276367
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= 0.230652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177729 4.836249
2 0.230496 6.272116
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= 0.230496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177734 4.836394
2 0.230502 6.272279
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.924041571567713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2533 %
Double Excitation Contribution (+/-): 0.0639 % / 99.6827 %
||T1||/||T2|| : 0.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.030930 |
| 2 3 | 5 1 | 36 | | 0.010815 |
| 3 2 | 1 1 | 17 | | -0.030930 |
| 3 2 | 5 1 | 21 | | 0.010815 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481402 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487691 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487691 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.010067
Printed all double excitations greater than 0.199746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7573 %
Double Excitation Contribution (+/-): 0.1962 % / 99.0465 %
||T1||/||T2|| : 0.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.057227 |
| 3 2 | 1 1 | 17 | | -0.057227 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.463582 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.499769 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.499769 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.463582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.017405
Printed all double excitations greater than 0.199241
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179489 4.884143
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179431 4.882577
Converged root to diff. 0.000058 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.975112195739214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2529 %
Double Excitation Contribution (+/-): 0.0639 % / 99.6832 %
||T1||/||T2|| : 0.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.030886 |
| 2 3 | 5 1 | 36 | | 0.010825 |
| 3 2 | 1 1 | 17 | | -0.030886 |
| 3 2 | 5 1 | 21 | | 0.010825 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481463 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487621 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487621 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.010058
Printed all double excitations greater than 0.199747
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.529949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0890125258 2.4221540386
2 0.1119089314 3.0451969295
3 0.3819303120 10.3928524620
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.065531080858037
@@ 5 2 -109.042634675220356
@@ 5 3 -108.772613294614658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6414 %
Double Excitation Contribution : 3.3586 %
||T1||/||T2|| : 5.3642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.240096 |
| 6 2 | 1 1 | 57 | | -0.662987 |
| 7 3 | 1 1 | 73 | | -0.662987 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060556 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196613
Printed all double excitations greater than 0.036653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4224 %
Double Excitation Contribution : 3.5776 %
||T1||/||T2|| : 5.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.692408 |
| 7 3 | 1 1 | 73 | | 0.692408 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.072562 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.072562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5669 %
Double Excitation Contribution : 7.4331 %
||T1||/||T2|| : 3.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.910473 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097571 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.061645 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.055380 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.060422 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.055380 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.060422 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.067717 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.067717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.054527
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= 0.381930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126532 3.443104
2 0.135914 3.698414
3 0.398528 10.844498
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= 0.398528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125105 3.404277
2 0.131661 3.582678
3 0.396799 10.797439
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= 0.396799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125254 3.408330
2 0.132115 3.595036
3 0.396982 10.802439
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= 0.396982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125238 3.407911
2 0.132071 3.593848
3 0.396965 10.801972
Converged root to diff. 0.000017 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.757578411741534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2823 %
Double Excitation Contribution : 3.7177 %
||T1||/||T2|| : 5.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.691632 |
| 7 3 | 1 1 | 73 | | 0.691632 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.072231 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.072231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5978 %
Double Excitation Contribution : 3.4022 %
||T1||/||T2|| : 5.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.314674 |
| 6 2 | 1 1 | 57 | | -0.645283 |
| 7 3 | 1 1 | 73 | | -0.645283 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061075 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5143 %
Double Excitation Contribution : 7.4857 %
||T1||/||T2|| : 3.5155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.892104 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.098484 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.061861 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.062329 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.062329 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.070127 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.070127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.054720
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= 0.132071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143613 3.907918
2 0.181413 4.936506
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= 0.181413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140773 3.830627
2 0.174535 4.749341
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= 0.174535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141182 3.841764
2 0.175541 4.776716
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= 0.175541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141125 3.840206
2 0.175393 4.772697
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= 0.175393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141133 3.840435
2 0.175412 4.773207
Converged root to diff. -0.000019 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.979131483817042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0860 %
Double Excitation Contribution : 3.9140 %
||T1||/||T2|| : 4.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.690553 |
| 7 3 | 1 1 | 73 | | 0.690553 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.071595 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.071595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196047
Printed all double excitations greater than 0.039568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3912 %
Double Excitation Contribution : 3.6088 %
||T1||/||T2|| : 5.1681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.408026 |
| 6 2 | 1 1 | 57 | | -0.615741 |
| 7 3 | 1 1 | 73 | | -0.615741 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060353 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037994
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143108 3.894170
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142998 3.891178
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143004 3.891341
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.011539468411357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0617 %
Double Excitation Contribution : 3.9383 %
||T1||/||T2|| : 4.9388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.690418 |
| 7 3 | 1 1 | 73 | | 0.690418 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.071503 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.071503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039690
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.255029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0276841425 0.7533238369
2 0.0782318110 2.1287958668
3 0.2441926199 6.6448192009
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.126859464185841
@@ 5 2 -109.076311795635760
@@ 5 3 -108.910350986759042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3398 %
Double Excitation Contribution (+/-): 0.1522 % / 0.5081 %
||T1||/||T2|| : 12.2663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.693042 |
| 7 3 | 1 1 | 73 | | 0.693042 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004216 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004216 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006988 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006604 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004087 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005352 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003858 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003862 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006988 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006604 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004087 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005352 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003858 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003862 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010999 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004203 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009376 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003955 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005315 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003724 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003492 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005303 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003428 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003565 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003565 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009376 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004601 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003955 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006820 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005067 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004441 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004182 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010999 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004203 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003428 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005315 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003724 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003492 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005303 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007894 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003847 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003505 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003847 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004550 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003519 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011562 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006277 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003852 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006934 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011562 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006934 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003650 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003908 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003444 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004072 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003420 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014465 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003607 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004951 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006519 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003936 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004443 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003736 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003686 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004532 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011684 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003283 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005913 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003663 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011684 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005913 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004532 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006993 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003319 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003344 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004165 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007894 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011562 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004072 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003420 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003847 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003505 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004550 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003519 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006934 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011562 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006277 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003852 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006934 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003908 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003444 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003650 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003847 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011684 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005913 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004532 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004951 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006519 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003936 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004443 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003736 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003686 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006993 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003663 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003319 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003344 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011684 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003283 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005913 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004532 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014465 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003607 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004165 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004601 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006820 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005067 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004441 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3522 %
Double Excitation Contribution (+/-): 0.1045 % / 0.5432 %
||T1||/||T2|| : 12.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.699463 |
| 7 3 | 1 1 | 73 | | 0.699463 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003706 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003706 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006307 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005830 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003796 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005518 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003456 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003964 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006307 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005830 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003796 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005518 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003456 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003964 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009327 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003621 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007003 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007704 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005256 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005313 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009664 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006498 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003572 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003371 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004701 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005492 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005127 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003620 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003620 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005700 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007003 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003551 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007704 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003262 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005256 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009664 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006498 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003371 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005492 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005127 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009327 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003621 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005313 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003572 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004701 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007040 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003334 |
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003233 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003519 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011439 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006171 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003821 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006866 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003812 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003265 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003544 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003968 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006058 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013646 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003358 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005553 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003237 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004494 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003906 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003299 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003479 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011428 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005806 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003543 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004013 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007040 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003968 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003334 |
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003233 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003519 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011439 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006171 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003821 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006866 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003544 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003812 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003265 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003543 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005553 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003237 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003479 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003906 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003299 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011428 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005806 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004494 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006058 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013646 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003358 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004013 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005706 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003773 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008480 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005700 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005458 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006207 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003358 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005706 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003773 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005700 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008480 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003551 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003262 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005700 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005458 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006207 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9325 %
Double Excitation Contribution (+/-): 0.1612 % / 0.9063 %
||T1||/||T2|| : 9.6267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.941755 |
| 5 1 | 2 2 | 30 | | -0.266466 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028014 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020664
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= 0.244193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027773 0.755733
2 0.078703 2.141606
3 0.244429 6.651261
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= 0.244429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027771 0.755689
2 0.078693 2.141333
3 0.244424 6.651128
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.910119157482342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3400 %
Double Excitation Contribution (+/-): 0.1521 % / 0.5079 %
||T1||/||T2|| : 12.2687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.693010 |
| 7 3 | 1 1 | 73 | | 0.693010 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004219 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004219 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006996 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006612 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004091 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005353 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003861 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003863 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006996 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006612 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004091 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005353 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003861 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003863 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010990 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004198 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009365 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003950 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005301 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003721 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003490 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005303 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003429 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003564 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003564 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009365 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004601 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003950 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006813 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005062 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004436 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004178 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010990 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004198 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003429 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005301 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003721 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003490 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005303 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007895 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003848 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003506 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003848 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004553 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003520 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011560 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006277 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003852 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006934 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011560 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006934 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003649 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003907 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003442 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004071 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003417 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014466 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003607 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004951 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006517 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003934 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004443 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003736 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003684 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004532 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011682 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003282 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005912 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003662 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011682 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005912 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004532 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006990 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003318 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003344 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004166 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007895 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011560 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004071 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003417 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003848 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003506 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004553 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003520 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006934 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011560 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006277 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003852 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006934 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003907 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003442 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003649 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003848 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011682 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005912 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004532 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004951 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006517 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003934 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004443 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003736 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003684 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006990 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003662 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003318 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003344 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011682 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003282 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005912 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004532 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014466 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003607 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004166 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004601 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006813 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005062 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004436 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3517 %
Double Excitation Contribution (+/-): 0.1045 % / 0.5438 %
||T1||/||T2|| : 12.3795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.699448 |
| 7 3 | 1 1 | 73 | | 0.699448 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003711 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003711 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006324 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005843 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003805 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005525 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003461 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003968 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006324 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005843 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003805 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005525 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003461 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003968 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009320 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003615 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007085 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007761 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005302 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005292 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009664 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006497 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003570 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003371 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004702 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005489 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005125 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003619 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003619 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005687 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007085 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003549 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007761 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003253 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005302 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009664 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006497 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003371 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005489 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005125 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009320 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003615 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005292 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003570 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004702 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007041 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003335 |
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003234 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003520 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011439 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006171 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003822 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006866 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003813 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003265 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003544 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003969 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006031 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013638 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003357 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005563 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003241 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004494 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003908 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003288 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003480 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011429 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005807 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003544 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004015 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007041 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003969 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003335 |
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003234 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003520 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011439 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006171 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003822 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006866 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003544 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003813 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003265 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003544 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005563 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003241 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003480 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003908 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003288 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011429 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005807 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004494 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006031 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013638 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003357 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004015 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005706 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003773 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008475 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005701 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005458 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006207 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003358 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005706 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003773 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005687 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008475 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003549 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003253 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005701 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005458 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006207 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9325 %
Double Excitation Contribution (+/-): 0.1612 % / 0.9063 %
||T1||/||T2|| : 9.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.941707 |
| 5 1 | 2 2 | 30 | | -0.266552 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028020 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020664
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= 0.078693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.028993 0.788930
2 0.085073 2.314961
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= 0.085073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.028944 0.787594
2 0.084863 2.309242
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= 0.084863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.028945 0.787627
2 0.084870 2.309432
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.069673547190547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3445 %
Double Excitation Contribution (+/-): 0.1509 % / 0.5047 %
||T1||/||T2|| : 12.3104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692550 |
| 7 3 | 1 1 | 73 | | 0.692550 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004268 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003239 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004268 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003239 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007100 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006672 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004138 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005379 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003888 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003873 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007100 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006672 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004138 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005379 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003888 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003873 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010912 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004154 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009278 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003904 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005031 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003634 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003470 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005314 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003444 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003536 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003536 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009278 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004607 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003904 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006710 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005005 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004392 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004151 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010912 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004154 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003444 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005031 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003634 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003470 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005314 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007901 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003854 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003512 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003854 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004576 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003534 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011514 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006257 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003844 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006923 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011514 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006923 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003636 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003885 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003404 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004040 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003370 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014321 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003579 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004926 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006493 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003925 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004427 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003716 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003678 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004527 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011641 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003279 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005903 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003653 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011641 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005903 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004527 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006962 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003315 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003341 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004163 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007901 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011514 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004040 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003370 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003854 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003512 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004576 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003534 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006923 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011514 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006257 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003844 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006923 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003885 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003404 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003636 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003854 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011641 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005903 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004527 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004926 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006493 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003925 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004427 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003716 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003678 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006962 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003653 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003315 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003341 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011641 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003279 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005903 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004527 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014321 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003579 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004163 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004607 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006710 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005005 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004392 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3473 %
Double Excitation Contribution (+/-): 0.1022 % / 0.5505 %
||T1||/||T2|| : 12.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.699213 |
| 7 3 | 1 1 | 73 | | 0.699213 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003766 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003766 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006515 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005952 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003915 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005593 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003504 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004013 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006515 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005952 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003915 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005593 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003504 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004013 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009202 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003555 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008184 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.008435 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005846 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004890 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009698 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006489 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003553 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003392 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004707 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005478 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005104 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003595 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003595 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005367 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008184 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003437 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.008435 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005846 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009698 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006489 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003392 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005478 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005104 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009202 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003555 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004890 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003553 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004707 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007054 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003352 |
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003241 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003523 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011414 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006173 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003827 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006867 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003818 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003260 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003501 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003986 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005578 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013632 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003360 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005629 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003254 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004496 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003945 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003481 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011400 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005803 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003547 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004020 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007054 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003986 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003352 |
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003241 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003523 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011414 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006173 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003827 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006867 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003501 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003818 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003260 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003547 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005629 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003254 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003481 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003945 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011400 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005803 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004496 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005578 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013632 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003360 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004020 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005703 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005664 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003774 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008435 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005693 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005449 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006201 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003356 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005703 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005664 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003774 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005367 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008435 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003437 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005693 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005449 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006201 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003232
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.028945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029310 0.797574
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029308 0.797520
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.125235277232761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3459 %
Double Excitation Contribution (+/-): 0.1505 % / 0.5037 %
||T1||/||T2|| : 12.3240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692415 |
| 7 3 | 1 1 | 73 | | 0.692415 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004282 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003247 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004282 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003247 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007129 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006689 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004151 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005387 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003897 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003877 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007129 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006689 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004151 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005387 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003897 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003877 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010886 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004141 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009250 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003889 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004952 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003608 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003463 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005317 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003448 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003527 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003527 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009250 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004608 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003889 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006679 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004988 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004378 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004142 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010886 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004141 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003448 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004952 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003608 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003463 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005317 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007902 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003854 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003513 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003854 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004581 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003537 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011500 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006250 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003842 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006920 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011500 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006920 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003633 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003879 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003392 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004030 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003356 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014276 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003570 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004917 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006485 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003922 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004420 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003710 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003676 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004526 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011628 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003278 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005900 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003650 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011628 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005900 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004526 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006954 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003313 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003339 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004162 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007902 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011500 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004030 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003356 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003854 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003513 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004581 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003537 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006920 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011500 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006250 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003842 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006920 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003879 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003392 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003633 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003854 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011628 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005900 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004526 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004917 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006485 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003922 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004420 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003710 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003676 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006954 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003650 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003313 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003339 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011628 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003278 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005900 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004526 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014276 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003570 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004162 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004608 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006679 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004988 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004378 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003235
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.553832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1370970082 3.7305993637
2 0.2618794573 7.1261025290
3 0.4872606838 13.2590376770
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.017446598460552
@@ 6 2 -108.892664149352811
@@ 6 3 -108.667282922852394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5621 %
Double Excitation Contribution : 4.4379 %
||T1||/||T2|| : 4.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.972227 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065004 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.085754 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.045003 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.043897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0795 %
Double Excitation Contribution : 3.9205 %
||T1||/||T2|| : 4.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.954637 |
| 5 2 | 2 1 | 34 | | -0.196698 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052577 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060623 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4731 %
Double Excitation Contribution : 64.5269 %
||T1||/||T2|| : 0.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.569289 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.595773 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.246051 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.375135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.119119
Printed all double excitations greater than 0.160657
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= 0.487261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141859 3.860186
2 0.266539 7.252885
3 0.491338 13.369997
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= 0.491338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141591 3.852892
2 0.266275 7.245699
3 0.491101 13.363539
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= 0.491101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141606 3.853298
2 0.266289 7.246102
3 0.491117 13.363981
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.663426317047993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4467 %
Double Excitation Contribution : 4.5533 %
||T1||/||T2|| : 4.5784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.971494 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065448 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.088884 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.047165 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.044747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195394
Printed all double excitations greater than 0.042677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0664 %
Double Excitation Contribution : 3.9336 %
||T1||/||T2|| : 4.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.954045 |
| 5 2 | 2 1 | 34 | | -0.198804 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052269 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060467 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3743 %
Double Excitation Contribution : 63.6257 %
||T1||/||T2|| : 0.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.576010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.590899 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.241419 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.374846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.120622
Printed all double excitations greater than 0.159531
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= 0.266289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153530 4.177773
2 0.278457 7.577198
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= 0.278457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153006 4.163517
2 0.277909 7.562286
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= 0.277909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153029 4.164133
2 0.277933 7.562932
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.876610976891484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1625 %
Double Excitation Contribution : 4.8375 %
||T1||/||T2|| : 4.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.969626 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066351 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.096193 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052024 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.046897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0312 %
Double Excitation Contribution : 3.9688 %
||T1||/||T2|| : 4.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.952457 |
| 5 2 | 2 1 | 34 | | -0.204234 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.051374 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.059833 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.041513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195991
Printed all double excitations greater than 0.039844
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157928 4.297439
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157755 4.292727
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157761 4.292887
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.996782889492877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0526 %
Double Excitation Contribution : 4.9474 %
||T1||/||T2|| : 4.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.968859 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066609 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098910 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.053759 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.047734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194990
Printed all double excitations greater than 0.044485
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.567055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1011081341 2.7512922830
2 0.2259888477 6.1494693627
3 0.4986603252 13.5692377002
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.053435472571479
@@ 6 2 -108.928554758916235
@@ 6 3 -108.655883281408478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9100 %
Double Excitation Contribution (+/-): 0.1967 % / 0.8932 %
||T1||/||T2|| : 9.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.983925 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025512 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.030964 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.021950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0381 %
Double Excitation Contribution (+/-): 0.1301 % / 0.8318 %
||T1||/||T2|| : 10.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.959000 |
| 5 2 | 2 1 | 34 | | -0.221605 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026469 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021633 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.024678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6790 %
Double Excitation Contribution (+/-): 8.9404 % / 70.3806 %
||T1||/||T2|| : 0.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.145894 |
| 5 2 | 2 1 | 34 | | 0.105348 |
| 6 1 | 1 1 | 1 | | 0.398044 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.588153 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.256646 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.523440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.090948
Printed all double excitations greater than 0.178125
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= 0.498660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105362 2.867041
2 0.230041 6.259734
3 0.503706 13.706535
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= 0.503706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105075 2.859234
2 0.229763 6.252180
3 0.503354 13.696958
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= 0.503354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105095 2.859770
2 0.229782 6.252688
3 0.503379 13.697651
Converged root to diff. -0.000025 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.651164166124289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8986 %
Double Excitation Contribution (+/-): 0.1937 % / 0.9077 %
||T1||/||T2|| : 9.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.983643 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025202 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.031843 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.022438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.1288 % / 0.8321 %
||T1||/||T2|| : 10.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.958439 |
| 5 2 | 2 1 | 34 | | -0.223816 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026289 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021657 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.024519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7794 %
Double Excitation Contribution (+/-): 8.2844 % / 67.9361 %
||T1||/||T2|| : 0.5586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.147379 |
| 5 2 | 2 1 | 34 | | 0.109173 |
| 6 1 | 1 1 | 1 | | 0.434358 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.569211 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.247047 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.523966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.097528
Printed all double excitations greater than 0.174609
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= 0.229782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117157 3.188010
2 0.241785 6.579317
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= 0.241785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116744 3.176761
2 0.241364 6.567839
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= 0.241364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116758 3.177148
2 0.241378 6.568227
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.913165706732485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8682 %
Double Excitation Contribution (+/-): 0.1846 % / 0.9472 %
||T1||/||T2|| : 9.3464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.982766 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024222 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034091 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0430 %
Double Excitation Contribution (+/-): 0.1253 % / 0.8318 %
||T1||/||T2|| : 10.1731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.956648 |
| 5 2 | 2 1 | 34 | | -0.230472 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025656 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021610 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.023953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019565
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120665 3.283467
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120556 3.280508
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120560 3.280591
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.033984101951859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8602 %
Double Excitation Contribution (+/-): 0.1814 % / 0.9584 %
||T1||/||T2|| : 9.3133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.982457 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023870 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034690 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021352
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.553832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1370970082 3.7305993637
2 0.2618794573 7.1261025290
3 0.4872606838 13.2590376770
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.017446598460552
@@ 7 2 -108.892664149352811
@@ 7 3 -108.667282922852394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5621 %
Double Excitation Contribution : 4.4379 %
||T1||/||T2|| : 4.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.972227 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065004 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.045003 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.085754 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.043897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0795 %
Double Excitation Contribution : 3.9205 %
||T1||/||T2|| : 4.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.954637 |
| 5 3 | 2 1 | 42 | | -0.196698 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052577 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060623 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4731 %
Double Excitation Contribution : 64.5269 %
||T1||/||T2|| : 0.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.569289 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.246051 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.595773 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.375135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.119119
Printed all double excitations greater than 0.160657
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= 0.487261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141859 3.860186
2 0.266539 7.252885
3 0.491338 13.369997
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= 0.491338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141591 3.852892
2 0.266275 7.245699
3 0.491101 13.363539
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= 0.491101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141606 3.853298
2 0.266289 7.246102
3 0.491117 13.363981
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.663426317047993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4467 %
Double Excitation Contribution : 4.5533 %
||T1||/||T2|| : 4.5784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.971494 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065448 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.047165 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.088884 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.044747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195394
Printed all double excitations greater than 0.042677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0664 %
Double Excitation Contribution : 3.9336 %
||T1||/||T2|| : 4.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.954045 |
| 5 3 | 2 1 | 42 | | -0.198804 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052269 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060467 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3743 %
Double Excitation Contribution : 63.6257 %
||T1||/||T2|| : 0.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.576010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.241419 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.590899 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.374846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.120622
Printed all double excitations greater than 0.159531
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= 0.266289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153530 4.177773
2 0.278457 7.577198
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= 0.278457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153006 4.163517
2 0.277909 7.562286
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= 0.277909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153029 4.164133
2 0.277933 7.562932
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.876610976891470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1625 %
Double Excitation Contribution : 4.8375 %
||T1||/||T2|| : 4.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.969626 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066351 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052024 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.096193 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.046897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0312 %
Double Excitation Contribution : 3.9688 %
||T1||/||T2|| : 4.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.952457 |
| 5 3 | 2 1 | 42 | | -0.204234 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.051374 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.059833 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.041513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195991
Printed all double excitations greater than 0.039844
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157928 4.297439
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157755 4.292727
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157761 4.292887
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.996782889492877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0526 %
Double Excitation Contribution : 4.9474 %
||T1||/||T2|| : 4.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.968859 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066609 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.053759 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098910 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.047734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194990
Printed all double excitations greater than 0.044485
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.567055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1011081341 2.7512922830
2 0.2259888477 6.1494693627
3 0.4986603252 13.5692377002
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.053435472571479
@@ 7 2 -108.928554758916221
@@ 7 3 -108.655883281408478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9100 %
Double Excitation Contribution (+/-): 0.1967 % / 0.8932 %
||T1||/||T2|| : 9.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.983925 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025512 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.030964 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.021950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0381 %
Double Excitation Contribution (+/-): 0.1301 % / 0.8318 %
||T1||/||T2|| : 10.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.959000 |
| 5 3 | 2 1 | 42 | | -0.221605 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026469 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021633 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.024678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6790 %
Double Excitation Contribution (+/-): 8.9404 % / 70.3806 %
||T1||/||T2|| : 0.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.145894 |
| 5 3 | 2 1 | 42 | | 0.105348 |
| 7 1 | 1 1 | 1 | | 0.398044 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.256646 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.588153 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.523440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.090948
Printed all double excitations greater than 0.178125
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= 0.498660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105362 2.867041
2 0.230041 6.259734
3 0.503706 13.706535
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= 0.503706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105075 2.859234
2 0.229763 6.252180
3 0.503354 13.696958
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= 0.503354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105095 2.859770
2 0.229782 6.252688
3 0.503379 13.697651
Converged root to diff. -0.000025 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.651164166124289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8986 %
Double Excitation Contribution (+/-): 0.1937 % / 0.9077 %
||T1||/||T2|| : 9.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.983643 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025202 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.031843 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.022438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.1288 % / 0.8321 %
||T1||/||T2|| : 10.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.958439 |
| 5 3 | 2 1 | 42 | | -0.223816 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026289 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021657 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.024519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7794 %
Double Excitation Contribution (+/-): 8.2844 % / 67.9361 %
||T1||/||T2|| : 0.5586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.147379 |
| 5 3 | 2 1 | 42 | | 0.109173 |
| 7 1 | 1 1 | 1 | | 0.434358 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.247047 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.569211 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.523966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.097528
Printed all double excitations greater than 0.174609
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= 0.229782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117157 3.188010
2 0.241785 6.579317
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= 0.241785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116744 3.176761
2 0.241364 6.567839
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= 0.241364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116758 3.177148
2 0.241378 6.568227
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.913165706732485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8682 %
Double Excitation Contribution (+/-): 0.1846 % / 0.9472 %
||T1||/||T2|| : 9.3464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.982766 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024222 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034091 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0430 %
Double Excitation Contribution (+/-): 0.1253 % / 0.8318 %
||T1||/||T2|| : 10.1731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.956648 |
| 5 3 | 2 1 | 42 | | -0.230472 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025656 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021610 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.023953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019565
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120665 3.283467
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120556 3.280508
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120560 3.280591
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.033984101951859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8602 %
Double Excitation Contribution (+/-): 0.1814 % / 0.9584 %
||T1||/||T2|| : 9.3133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.982457 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023870 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034690 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021352
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.681864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0650898726 1.7711855315
2 0.0904944080 2.4624781038
3 0.6276345890 17.0788059460
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.089453734043985
@@ 8 2 -109.064049198684856
@@ 8 3 -108.526909017597362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8264 %
Double Excitation Contribution : 2.1736 %
||T1||/||T2|| : 6.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.697119 |
| 7 2 | 1 1 | 17 | | -0.697119 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006107 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006107 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007711 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007711 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007876 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.005977 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007876 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.005977 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010906 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007221 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006341 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.010253 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010956 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008829 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006596 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.007602 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.008062 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010956 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011852 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006633 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009746 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006664 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.010253 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010956 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011852 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006633 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008829 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006596 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009746 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006664 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010906 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007221 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006341 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.007602 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.008062 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010956 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013466 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006197 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021572 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006075 |
| 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006079 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006928 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.005923 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013235 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021572 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013235 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006761 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007770 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006517 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006075 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006079 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.006819 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.006819 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022242 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022242 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011477 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008713 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008713 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011477 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007584 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005958 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013466 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006197 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006075 |
| 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006079 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006075 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006079 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006928 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.005923 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021572 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013235 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021572 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013235 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007770 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006517 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006761 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022242 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.006819 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.006819 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022242 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011477 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008713 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011477 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008713 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007584 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005958 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010906 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007221 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010956 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006565 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008523 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013908 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008591 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006459 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007190 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006662 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007006 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010956 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.019505 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007853 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011852 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007185 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006898 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008863 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006341 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006633 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009217 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012990 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006737 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010906 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007221 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010956 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009217 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008591 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012990 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008523 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007006 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010956 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.019505 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007853 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011852 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007185 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006898 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006341 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006633 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006565 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013908 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006662 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006737 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006459 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008863 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197814
Printed all double excitations greater than 0.005897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5890 %
Double Excitation Contribution : 3.4110 %
||T1||/||T2|| : 5.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.693379 |
| 7 2 | 1 1 | 17 | | 0.693379 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.072788 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.072788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196559
Printed all double excitations greater than 0.036938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3213 %
Double Excitation Contribution : 26.6787 %
||T1||/||T2|| : 1.6578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.600532 |
| 7 2 | 2 1 | 18 | | 0.600525 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.179865 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.129669 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.179867 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.129669 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.207730 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.207731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.171256
Printed all double excitations greater than 0.103303
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= 0.627635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074567 2.029084
2 0.099149 2.697971
3 0.630719 17.162731
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= 0.630719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074068 2.015486
2 0.098691 2.685531
3 0.630551 17.158152
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= 0.630551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074094 2.016201
2 0.098716 2.686194
3 0.630559 17.158384
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.523984585971874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7979 %
Double Excitation Contribution : 2.2021 %
||T1||/||T2|| : 6.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.696867 |
| 7 2 | 1 1 | 17 | | -0.696867 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006158 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006158 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.008004 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.008004 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008002 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006088 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008002 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006088 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010944 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007238 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006362 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012648 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.005954 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010891 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009014 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006668 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009511 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009385 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.006683 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010891 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011893 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006642 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010021 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006749 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012648 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.005954 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010891 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011893 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006642 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009014 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006668 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010021 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006749 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010944 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007238 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006362 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009511 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.009385 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.006683 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010891 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013529 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006216 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021643 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006124 |
| 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006099 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006956 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013268 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021643 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013268 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006782 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007711 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006441 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006124 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006099 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.006975 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.006975 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022306 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022306 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011503 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008740 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008740 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011503 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007607 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005989 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013529 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006216 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006124 |
| 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006099 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006124 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006099 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006956 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021643 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013268 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021643 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013268 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007711 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006441 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006782 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022306 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.006975 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.006975 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022306 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011503 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008740 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011503 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008740 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007607 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005989 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010944 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007238 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010891 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008533 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014114 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008614 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006462 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007264 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006666 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.006778 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010891 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.018629 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007562 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011893 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007171 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006916 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008899 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006362 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006642 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.007317 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013107 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006787 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010944 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007238 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010891 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.007317 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008614 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013107 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008533 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.006778 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010891 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.018629 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007562 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011893 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007171 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006916 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006362 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006642 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014114 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006666 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006787 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006462 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008899 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.005936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5342 %
Double Excitation Contribution : 3.4658 %
||T1||/||T2|| : 5.2776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.693048 |
| 7 2 | 1 1 | 17 | | 0.693048 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.072744 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.072744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5009 %
Double Excitation Contribution : 26.4991 %
||T1||/||T2|| : 1.6654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.601111 |
| 7 2 | 2 1 | 18 | | 0.601108 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.180815 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.129023 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.180816 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.129023 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.206908 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.206909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.171465
Printed all double excitations greater than 0.102954
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= 0.098716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124089 3.376627
2 0.145418 3.957020
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= 0.145418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121407 3.303644
2 0.142866 3.887578
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= 0.142866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121556 3.307716
2 0.143008 3.891439
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= 0.143008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121548 3.307497
2 0.143000 3.891230
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.011543523269239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4498 %
Double Excitation Contribution : 2.5502 %
||T1||/||T2|| : 6.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.694626 |
| 7 2 | 1 1 | 17 | | -0.694626 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006532 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006532 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008298 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009629 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008298 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009629 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008792 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006738 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008792 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006738 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011085 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007301 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006462 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025047 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011711 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011677 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010599 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009954 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007042 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019338 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015980 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011734 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010599 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012037 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006664 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011471 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007205 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025047 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011711 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011677 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010599 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012037 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006664 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009954 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007042 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011471 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007205 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011085 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007301 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006462 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019338 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015980 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011734 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010599 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013820 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021906 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007088 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013411 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021906 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013411 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006836 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007304 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.006974 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007754 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007754 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022534 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022534 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011606 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008863 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008863 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011606 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007709 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013820 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007088 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021906 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013411 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021906 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013411 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007304 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006836 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022534 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.006974 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007754 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007754 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022534 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011606 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008863 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011606 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008863 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007709 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011085 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007301 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010599 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008576 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007883 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008508 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015066 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008671 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006416 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007569 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006630 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010599 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013561 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012037 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007029 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006939 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009065 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006462 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006664 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012152 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013548 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006959 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011085 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007301 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010599 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012152 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008671 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013548 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008508 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010599 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.013561 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012037 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007029 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006939 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006462 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006664 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008576 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007883 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015066 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006630 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006959 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006416 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009065 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197433
Printed all double excitations greater than 0.006388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0614 %
Double Excitation Contribution : 3.9386 %
||T1||/||T2|| : 4.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.690419 |
| 7 2 | 1 1 | 17 | | 0.690419 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.071507 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.071507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039692
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122802 3.341605
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122733 3.339727
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.031810880943723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4368 %
Double Excitation Contribution : 2.5632 %
||T1||/||T2|| : 6.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.694547 |
| 7 2 | 1 1 | 17 | | -0.694547 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006544 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006544 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008365 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009669 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008365 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009669 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008813 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006755 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008813 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006755 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011087 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007301 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006465 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025359 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011890 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011819 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010592 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009977 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007051 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019586 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.016139 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011860 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010592 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012038 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006663 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011508 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007216 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025359 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011890 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011819 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010592 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012038 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006663 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009977 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007051 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011508 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007216 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011087 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007301 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006465 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019586 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.016139 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011860 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010592 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013826 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021908 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007090 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013413 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021908 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013413 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006836 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007289 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.007007 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007774 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007774 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022535 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022535 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011607 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008865 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008865 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011607 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007712 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013826 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007090 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021908 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013413 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021908 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013413 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007289 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006836 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022535 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.007007 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007774 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007774 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022535 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011607 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008865 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011607 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008865 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007712 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011087 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007301 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010592 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008915 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008073 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008505 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015087 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008671 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006413 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007575 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006627 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010592 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013418 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012038 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007023 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006937 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009069 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006465 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006663 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012322 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013557 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006961 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011087 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007301 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010592 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012322 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008671 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013557 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008505 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010592 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.013418 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012038 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007023 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006937 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006465 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006663 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008915 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008073 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015087 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006627 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006961 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006413 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009069 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.006404
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.684947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0472249625 1.2850565987
2 0.0775493991 2.1102264948
3 0.5973954908 16.2559582247
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.107318644150368
@@ 8 2 -109.076994207518069
@@ 8 3 -108.557148115869154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3682 %
Double Excitation Contribution (+/-): 0.1163 % / 0.5155 %
||T1||/||T2|| : 12.5408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.700442 |
| 7 2 | 1 1 | 17 | | 0.700442 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003494 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003494 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005336 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005231 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003232 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005336 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005231 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003232 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005188 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003240 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003740 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005188 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003240 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003740 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005379 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003664 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.009675 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004467 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004650 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005379 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003664 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007151 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.009675 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004063 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004467 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003762 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004650 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006946 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011445 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003842 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003230 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003490 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006834 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006127 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003785 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003768 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003261 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003699 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003195 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.008194 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013443 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003300 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005160 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003681 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003512 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004202 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005459 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003456 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011452 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005797 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004465 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003960 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006946 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003230 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003195 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003490 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006127 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003785 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011445 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006834 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003699 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003768 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003261 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003842 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011452 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005160 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003681 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003456 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004202 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003512 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005459 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005797 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004465 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.008194 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013443 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003300 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003960 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005680 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005637 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003751 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007078 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004295 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003836 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003441 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005757 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.007235 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003579 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006188 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003698 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003602 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004652 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003355 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.008619 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003891 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005680 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005637 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003751 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003762 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005757 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.008619 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004295 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003891 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.007235 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003579 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006188 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003698 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003602 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003355 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007151 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004063 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007078 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003441 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004652 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9187 %
Double Excitation Contribution (+/-): 0.1313 % / 0.9500 %
||T1||/||T2|| : 9.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.700283 |
| 7 2 | 1 1 | 17 | | 0.700283 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037567 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4975 %
Double Excitation Contribution (+/-): 0.8498 % / 95.6527 %
||T1||/||T2|| : 0.1904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | -0.083020 |
| 7 2 | 2 1 | 18 | | -0.083020 |
| 8 1 | 1 2 | 9 | | -0.129592 |
| 8 1 | 2 2 | 10 | | 0.037839 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.669149 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.669149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.037403
Printed all double excitations greater than 0.196471
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= 0.597395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056379 1.534157
2 0.086721 2.359800
3 0.603406 16.419521
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= 0.603406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055820 1.518940
2 0.086156 2.344414
3 0.603014 16.408833
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= 0.603014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055855 1.519892
2 0.086191 2.345378
3 0.603039 16.409513
Converged root to diff. -0.000025 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.551505075992750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3656 %
Double Excitation Contribution (+/-): 0.1129 % / 0.5215 %
||T1||/||T2|| : 12.5148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.700202 |
| 7 2 | 1 1 | 17 | | 0.700202 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003544 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003544 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005598 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005395 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003386 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005598 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005395 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003386 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005275 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003296 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003800 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005275 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003296 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003800 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005448 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003687 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010434 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004969 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005031 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005448 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003687 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006762 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.010434 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003922 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004969 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003636 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005031 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006975 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011456 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003883 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003259 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003500 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006846 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006143 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003796 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003782 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003265 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003662 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003205 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.007629 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013524 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003322 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005270 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003749 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003522 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003968 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005463 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003464 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011459 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005803 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004475 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003978 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006975 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003259 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003205 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003500 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006143 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003796 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011456 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006846 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003662 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003782 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003265 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003883 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011459 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005270 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003749 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003464 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003968 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003522 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005463 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005803 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004475 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.007629 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013524 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003322 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003978 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005692 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005651 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003759 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007105 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004279 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003851 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003436 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005738 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.006724 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003415 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006200 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003682 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003600 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004668 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003358 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.007759 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003916 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005692 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005651 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003759 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003636 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005738 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.007759 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004279 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003916 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.006724 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003415 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006200 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003682 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003600 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003358 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006762 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003922 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007105 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003436 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004668 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9151 %
Double Excitation Contribution (+/-): 0.1281 % / 0.9568 %
||T1||/||T2|| : 9.5485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.700064 |
| 7 2 | 1 1 | 17 | | 0.700064 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037345 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6959 %
Double Excitation Contribution (+/-): 0.8472 % / 95.4569 %
||T1||/||T2|| : 0.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | -0.087016 |
| 7 2 | 2 1 | 18 | | -0.087016 |
| 8 1 | 1 2 | 9 | | -0.131525 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.667913 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.667913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.038449
Printed all double excitations greater than 0.196269
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= 0.086191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084820 2.308068
2 0.116255 3.163459
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= 0.116255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083768 2.279451
2 0.115130 3.132843
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= 0.115130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083807 2.280513
2 0.115171 3.133963
Converged root to diff. -0.000041 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.039372572939783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3480 %
Double Excitation Contribution (+/-): 0.1026 % / 0.5494 %
||T1||/||T2|| : 12.3441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.699256 |
| 7 2 | 1 1 | 17 | | 0.699256 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003757 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003757 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006484 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005933 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003896 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006484 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005933 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003896 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005582 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003497 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004005 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005582 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003497 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004005 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004561 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004140 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005614 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003741 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012663 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006447 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006171 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004561 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004140 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005614 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003741 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005422 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012663 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003458 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006447 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006171 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007052 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011420 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003984 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003349 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003523 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006867 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006173 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003826 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003817 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003261 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003508 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003239 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005656 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013638 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003361 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005619 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003940 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003253 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003546 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005451 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003481 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011406 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005804 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004496 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004019 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007052 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003349 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003239 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003523 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006173 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003826 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011420 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006867 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003508 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003817 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003261 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003984 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011406 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005619 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003253 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003940 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003481 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003546 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005451 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005804 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004496 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005656 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013638 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003361 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004019 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005704 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005665 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003774 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003778 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007091 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004186 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003851 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003393 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005694 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004957 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006202 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003599 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003557 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004706 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003356 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005009 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003935 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005704 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005665 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003774 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005694 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005009 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004186 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003935 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004957 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006202 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003599 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003557 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003356 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005422 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003778 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003458 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007091 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003393 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004706 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.1182 % / 0.9785 %
||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 | 33 | | -0.699214 |
| 7 2 | 1 1 | 17 | | 0.699214 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.036088 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.036088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084903 2.310320
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.084903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084866 2.309332
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.069677216252927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3472 %
Double Excitation Contribution (+/-): 0.1023 % / 0.5505 %
||T1||/||T2|| : 12.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.699214 |
| 7 2 | 1 1 | 17 | | 0.699214 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003765 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003765 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006516 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005955 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003916 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006516 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005955 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003916 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005593 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003505 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004014 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005593 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003505 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004014 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004652 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004203 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005614 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003741 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012734 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006501 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006214 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004652 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004203 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005614 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003741 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005372 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012734 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003439 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006501 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006214 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007054 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011415 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003985 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003353 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003523 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006867 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006173 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003827 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003818 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003259 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003503 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003241 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005580 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013630 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003359 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005631 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003943 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003255 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003547 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005450 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003481 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011401 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005804 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004497 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004021 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007054 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003353 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003241 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003523 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006173 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003827 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011415 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006867 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003503 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003818 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003259 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003985 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011401 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005631 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003255 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003943 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003481 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003547 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005450 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005804 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004497 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005580 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013630 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003359 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004021 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005703 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005664 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003775 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003883 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007084 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004181 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003847 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003390 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005693 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004893 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006201 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003595 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003553 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004707 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003356 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004902 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003932 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005703 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005664 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003775 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005693 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004902 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004181 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003932 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004893 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006201 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003595 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003553 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003356 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005372 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003883 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003439 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007084 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003390 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004707 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003232
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5591567226
Total MP2 energy: -109.2346268126
Total CC2 energy: -109.2980763587
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5414034 | 14.73234 | 118824.303 | 90.81 |
| ^1Ag | 2 | 0.5792840 | 15.76312 | 127138.138 | 80.67 |
| ^1Ag | 3 | 0.6146739 | 16.72613 | 134905.324 | 69.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5168031 | 14.06293 | 113425.170 | 95.91 |
| ^3Ag | 2 | 0.5445284 | 14.81737 | 119510.167 | 95.51 |
| ^3Ag | 3 | 0.6192569 | 16.85084 | 135911.173 | 93.38 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4470102 | 12.16377 | 98107.395 | 74.77 |
| ^1B3u | 2 | 0.5778046 | 15.72286 | 126813.460 | 94.42 |
| ^1B3u | 3 | 0.6305355 | 17.15774 | 138386.551 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3989200 | 10.85517 | 87552.826 | 94.08 |
| ^3B3u | 2 | 0.5614783 | 15.27860 | 123230.241 | 98.23 |
| ^3B3u | 3 | 0.6176505 | 16.80713 | 135558.625 | 95.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4470102 | 12.16377 | 98107.395 | 74.77 |
| ^1B2u | 2 | 0.5778046 | 15.72286 | 126813.460 | 94.42 |
| ^1B2u | 3 | 0.6305355 | 17.15774 | 138386.551 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3989200 | 10.85517 | 87552.826 | 94.08 |
| ^3B2u | 2 | 0.5614783 | 15.27860 | 123230.241 | 98.23 |
| ^3B2u | 3 | 0.6176505 | 16.80713 | 135558.625 | 95.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6230623 | 16.95439 | 136746.376 | 70.18 |
| ^1B1g | 2 | 0.6312748 | 17.17786 | 138548.800 | 71.76 |
| ^1B1g | 3 | 0.8146251 | 22.16708 | 178789.537 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6266729 | 17.05264 | 137538.803 | 91.85 |
| ^3B1g | 2 | 0.6304844 | 17.15635 | 138375.329 | 90.26 |
| ^3B1g | 3 | 0.8151297 | 22.18081 | 178900.287 | 0.76 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2882440 | 7.84352 | 63262.244 | 96.51 |
| ^1B1u | 2 | 0.3417576 | 9.29970 | 75007.124 | 95.33 |
| ^1B1u | 3 | 0.4621225 | 12.57499 | 101424.161 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1649373 | 4.48817 | 36199.543 | 99.21 |
| ^3B1u | 2 | 0.2137972 | 5.81772 | 46923.066 | 99.17 |
| ^3B1u | 3 | 0.3324385 | 9.04611 | 72961.817 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2475097 | 6.73508 | 54322.110 | 93.31 |
| ^1B2g | 2 | 0.4129081 | 11.23580 | 90622.849 | 96.87 |
| ^1B2g | 3 | 0.6391008 | 17.39082 | 140266.403 | 87.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2137558 | 5.81659 | 46913.966 | 98.14 |
| ^3B2g | 2 | 0.3708430 | 10.09115 | 81390.636 | 99.11 |
| ^3B2g | 3 | 0.6318176 | 17.19263 | 138667.926 | 95.55 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2475097 | 6.73508 | 54322.110 | 93.31 |
| ^1B3g | 2 | 0.4129081 | 11.23580 | 90622.849 | 96.87 |
| ^1B3g | 3 | 0.6391008 | 17.39082 | 140266.403 | 87.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2137558 | 5.81659 | 46913.966 | 98.14 |
| ^3B3g | 2 | 0.3708430 | 10.09115 | 81390.636 | 99.11 |
| ^3B3g | 3 | 0.6318176 | 17.19263 | 138667.926 | 95.55 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2568987 | 6.99057 | 56382.746 | 97.10 |
| ^1Au | 2 | 0.2882442 | 7.84352 | 63262.284 | 96.51 |
| ^1Au | 3 | 0.7500184 | 20.40904 | 164610.002 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2137951 | 5.81766 | 46922.607 | 99.17 |
| ^3Au | 2 | 0.2537041 | 6.90364 | 55681.602 | 98.92 |
| ^3Au | 3 | 0.7478978 | 20.35133 | 164144.582 | 97.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7566729910
2 ^1Ag -108.7187923712
3 ^1Ag -108.6834024677
1 ^3Ag -108.7812732544
2 ^3Ag -108.7535479686
3 ^3Ag -108.6788194856
1 ^1B3u -108.8510661700
2 ^1B3u -108.7202717136
3 ^1B3u -108.6675408306
1 ^3B3u -108.8991563271
2 ^3B3u -108.7365980602
3 ^3B3u -108.6804258100
1 ^1B2u -108.8510661700
2 ^1B2u -108.7202717136
3 ^1B2u -108.6675408306
1 ^3B2u -108.8991563271
2 ^3B2u -108.7365980602
3 ^3B2u -108.6804258100
1 ^1B1g -108.6750140171
2 ^1B1g -108.6668015729
3 ^1B1g -108.4834512829
1 ^3B1g -108.6714034571
2 ^3B1g -108.6675919630
3 ^3B1g -108.4829466648
1 ^1B1u -109.0098323621
2 ^1B1u -108.9563187507
3 ^1B1u -108.8359538725
1 ^3B1u -109.1331391040
2 ^3B1u -109.0842791363
3 ^3B1u -108.9656378553
1 ^1B2g -109.0505666111
2 ^1B2g -108.8851682747
3 ^1B2g -108.6589755972
1 ^3B2g -109.0843205996
2 ^3B2g -108.9272333302
3 ^3B2g -108.6662587950
1 ^1B3g -109.0505666111
2 ^1B3g -108.8851682747
3 ^1B3g -108.6589755972
1 ^3B3g -109.0843205996
2 ^3B3g -108.9272333302
3 ^3B3g -108.6662587950
1 ^1Au -109.0411776643
2 ^1Au -109.0098321797
3 ^1Au -108.5480579975
1 ^3Au -109.0842812287
2 ^3Au -109.0443723080
3 ^3Au -108.5501786078
Total SCF energy: -108.5591567226
Total RSTAR energy: -109.2980763587
Total CCSD energy: -109.0880188633
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2366098 | 6.43848 | 51929.849 | 1.19 |
| ^1Ag | 2 | 0.2998862 | 8.16032 | 65817.422 | 0.04 |
| ^1Ag | 3 | 0.3647990 | 9.92668 | 80064.119 | 7.91 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4201617 | 11.43318 | 92214.842 | 11.64 |
| ^3Ag | 2 | 0.4272067 | 11.62488 | 93761.025 | 2.04 |
| ^3Ag | 3 | 0.5169770 | 14.06766 | 113463.335 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3408309 | 9.27448 | 74803.732 | 16.91 |
| ^1B3u | 2 | 0.4335567 | 11.79768 | 95154.688 | 8.16 |
| ^1B3u | 3 | 0.4619338 | 12.56986 | 101382.760 | 35.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3055891 | 8.31550 | 67069.057 | 2.48 |
| ^3B3u | 2 | 0.3527851 | 9.59977 | 77427.381 | 60.71 |
| ^3B3u | 3 | 0.3968962 | 10.80009 | 87108.645 | 77.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3408309 | 9.27448 | 74803.732 | 16.91 |
| ^1B2u | 2 | 0.4335567 | 11.79768 | 95154.688 | 8.16 |
| ^1B2u | 3 | 0.4619338 | 12.56986 | 101382.760 | 35.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3055891 | 8.31550 | 67069.057 | 2.48 |
| ^3B2u | 2 | 0.3527851 | 9.59977 | 77427.381 | 60.71 |
| ^3B2u | 3 | 0.3968962 | 10.80009 | 87108.645 | 77.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2998862 | 8.16032 | 65817.410 | 0.03 |
| ^1B1g | 2 | 0.3648013 | 9.92675 | 80064.629 | 4.49 |
| ^1B1g | 3 | 0.3774171 | 10.27004 | 82833.482 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2366028 | 6.43829 | 51928.310 | 0.25 |
| ^3B1g | 2 | 0.2971651 | 8.08627 | 65220.194 | 0.91 |
| ^3B1g | 3 | 0.3907762 | 10.63356 | 85765.470 | 10.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1770531 | 4.81786 | 38858.666 | 94.50 |
| ^1B1u | 2 | 0.2671737 | 7.27017 | 58637.844 | 94.88 |
| ^1B1u | 3 | 0.5299491 | 14.42065 | 116310.383 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0166766 | 0.45379 | 3660.082 | 99.42 |
| ^3B1u | 2 | 0.0943840 | 2.56832 | 20714.887 | 99.28 |
| ^3B1u | 3 | 0.2550292 | 6.93970 | 55972.430 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1765221 | 4.80341 | 38742.119 | 94.56 |
| ^1B2g | 2 | 0.3065009 | 8.34031 | 67269.168 | 95.79 |
| ^1B2g | 3 | 0.5538316 | 15.07052 | 121551.982 | 56.33 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1318127 | 3.58681 | 28929.548 | 98.83 |
| ^3B2g | 2 | 0.2596533 | 7.06553 | 56987.322 | 99.04 |
| ^3B2g | 3 | 0.5670547 | 15.43034 | 124454.121 | 88.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1765221 | 4.80341 | 38742.119 | 94.56 |
| ^1B3g | 2 | 0.3065009 | 8.34031 | 67269.168 | 95.79 |
| ^1B3g | 3 | 0.5538316 | 15.07052 | 121551.982 | 56.33 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1318127 | 3.58681 | 28929.548 | 98.83 |
| ^3B3g | 2 | 0.2596533 | 7.06553 | 56987.322 | 99.04 |
| ^3B3g | 3 | 0.5670547 | 15.43034 | 124454.121 | 88.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1535413 | 4.17807 | 33698.425 | 96.23 |
| ^1Au | 2 | 0.1770535 | 4.81787 | 38858.744 | 94.50 |
| ^1Au | 3 | 0.6818641 | 18.55447 | 149651.868 | 81.96 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0943839 | 2.56832 | 20714.873 | 99.28 |
| ^3Au | 2 | 0.1350915 | 3.67603 | 29649.158 | 98.83 |
| ^3Au | 3 | 0.6849470 | 18.63836 | 150328.490 | 94.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8514090600
2 ^1Ag -108.7881326203
3 ^1Ag -108.7232198938
1 ^3Ag -108.6678571251
2 ^3Ag -108.6608121979
3 ^3Ag -108.5710418634
1 ^1B3u -108.7471879794
2 ^1B3u -108.6544621991
3 ^1B3u -108.6260850173
1 ^3B3u -108.7824297499
2 ^3B3u -108.7352337544
3 ^3B3u -108.6911226687
1 ^1B2u -108.7471879794
2 ^1B2u -108.6544621991
3 ^1B2u -108.6260850173
1 ^3B2u -108.7824297499
2 ^3B2u -108.7352337544
3 ^3B2u -108.6911226687
1 ^1B1g -108.7881326746
2 ^1B1g -108.7232175676
3 ^1B1g -108.7106017469
1 ^3B1g -108.8514160707
2 ^3B1g -108.7908537922
3 ^3B1g -108.6972426235
1 ^1B1u -108.9109657504
2 ^1B1u -108.8208451858
3 ^1B1u -108.5580697586
1 ^3B1u -109.0713423008
2 ^3B1u -108.9936348912
3 ^3B1u -108.8329897034
1 ^1B2g -108.9114967799
2 ^1B2g -108.7815179792
3 ^1B2g -108.5341872766
1 ^3B2g -108.9562061431
2 ^3B2g -108.8283655175
3 ^3B2g -108.5209641585
1 ^1B3g -108.9114967799
2 ^1B3g -108.7815179792
3 ^1B3g -108.5341872766
1 ^3B3g -108.9562061431
2 ^3B3g -108.8283655175
3 ^3B3g -108.5209641585
1 ^1Au -108.9344775385
2 ^1Au -108.9109653979
3 ^1Au -108.4061547766
1 ^3Au -108.9936349578
2 ^3Au -108.9529273595
3 ^3Au -108.4030718570
Total SCF energy: -108.5591567226
Total RSTAR energy: -109.0880188633
Total CC3 energy: -109.1545436066
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1756344 | 4.77925 | 38547.293 | 0.89 |
| ^1Ag | 2 | 0.2465432 | 6.70878 | 54109.981 | 0.04 |
| ^1Ag | 3 | 0.2981615 | 8.11339 | 65438.894 | 2.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3320489 | 9.03551 | 72876.310 | 5.59 |
| ^3Ag | 2 | 0.3471902 | 9.44752 | 76199.430 | 1.30 |
| ^3Ag | 3 | 0.4862169 | 13.23063 | 106712.268 | 96.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2625486 | 7.14431 | 57622.752 | 7.10 |
| ^1B3u | 2 | 0.3518933 | 9.57550 | 77231.653 | 1.13 |
| ^1B3u | 3 | 0.3989686 | 10.85649 | 87563.491 | 7.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2241836 | 6.10035 | 49202.609 | 2.20 |
| ^3B3u | 2 | 0.2728535 | 7.42472 | 59884.413 | 14.12 |
| ^3B3u | 3 | 0.3312005 | 9.01242 | 72690.110 | 2.80 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2625486 | 7.14431 | 57622.752 | 7.10 |
| ^1B2u | 2 | 0.3518933 | 9.57550 | 77231.653 | 1.13 |
| ^1B2u | 3 | 0.3989686 | 10.85649 | 87563.491 | 7.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2241836 | 6.10035 | 49202.609 | 2.20 |
| ^3B2u | 2 | 0.2728535 | 7.42472 | 59884.413 | 14.12 |
| ^3B2u | 3 | 0.3312005 | 9.01242 | 72690.110 | 2.80 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2465432 | 6.70878 | 54109.984 | 0.03 |
| ^1B1g | 2 | 0.2981553 | 8.11322 | 65437.519 | 1.14 |
| ^1B1g | 3 | 0.3094564 | 8.42074 | 67917.834 | 0.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1794314 | 4.88258 | 39380.642 | 0.25 |
| ^3B1g | 2 | 0.2305020 | 6.27228 | 50589.349 | 0.76 |
| ^3B1g | 3 | 0.3267067 | 8.89014 | 71703.830 | 3.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1430041 | 3.89134 | 31385.780 | 96.06 |
| ^1B1u | 2 | 0.1754121 | 4.77321 | 38498.511 | 96.39 |
| ^1B1u | 3 | 0.3969652 | 10.80197 | 87123.789 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0293083 | 0.79752 | 6432.435 | 99.35 |
| ^3B1u | 2 | 0.0848701 | 2.30943 | 18626.825 | 99.35 |
| ^3B1u | 3 | 0.2444244 | 6.65113 | 53644.965 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1577607 | 4.29289 | 34624.475 | 95.05 |
| ^1B2g | 2 | 0.2779326 | 7.56293 | 60999.161 | 96.03 |
| ^1B2g | 3 | 0.4911173 | 13.36398 | 107787.785 | 36.37 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1205595 | 3.28059 | 26459.753 | 98.86 |
| ^3B2g | 2 | 0.2413779 | 6.56823 | 52976.325 | 99.04 |
| ^3B2g | 3 | 0.5033794 | 13.69765 | 110479.016 | 23.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1577607 | 4.29289 | 34624.475 | 95.05 |
| ^1B3g | 2 | 0.2779326 | 7.56293 | 60999.161 | 96.03 |
| ^1B3g | 3 | 0.4911173 | 13.36398 | 107787.785 | 36.37 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1205595 | 3.28059 | 26459.753 | 98.86 |
| ^3B3g | 2 | 0.2413779 | 6.56823 | 52976.325 | 99.04 |
| ^3B3g | 3 | 0.5033794 | 13.69765 | 110479.016 | 23.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1227327 | 3.33973 | 26936.719 | 97.44 |
| ^1Au | 2 | 0.1430001 | 3.89123 | 31384.890 | 96.06 |
| ^1Au | 3 | 0.6305590 | 17.15838 | 138391.707 | 73.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0848664 | 2.30933 | 18626.020 | 99.35 |
| ^3Au | 2 | 0.1151710 | 3.13396 | 25277.120 | 98.90 |
| ^3Au | 3 | 0.6030385 | 16.40951 | 132351.658 | 3.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9789092170
2 ^1Ag -108.9080003895
3 ^1Ag -108.8563820621
1 ^3Ag -108.8224947048
2 ^3Ag -108.8073534546
3 ^3Ag -108.6683267326
1 ^1B3u -108.8919950280
2 ^1B3u -108.8026502997
3 ^1B3u -108.7555749841
1 ^3B3u -108.9303600249
2 ^3B3u -108.8816901404
3 ^3B3u -108.8233430941
1 ^1B2u -108.8919950280
2 ^1B2u -108.8026502997
3 ^1B2u -108.7555749841
1 ^3B2u -108.9303600249
2 ^3B2u -108.8816901404
3 ^3B2u -108.8233430941
1 ^1B1g -108.9080003779
2 ^1B1g -108.8563883271
3 ^1B1g -108.8450871816
1 ^3B1g -108.9751121957
2 ^3B1g -108.9240415716
3 ^3B1g -108.8278369172
1 ^1B1u -109.0115394684
2 ^1B1u -108.9791314838
3 ^1B1u -108.7575784117
1 ^3B1u -109.1252352772
2 ^3B1u -109.0696735472
3 ^3B1u -108.9101191575
1 ^1B2g -108.9967828895
2 ^1B2g -108.8766109769
3 ^1B2g -108.6634263170
1 ^3B2g -109.0339841020
2 ^3B2g -108.9131657067
3 ^3B2g -108.6511641661
1 ^1B3g -108.9967828895
2 ^1B3g -108.8766109769
3 ^1B3g -108.6634263170
1 ^3B3g -109.0339841020
2 ^3B3g -108.9131657067
3 ^3B3g -108.6511641661
1 ^1Au -109.0318108809
2 ^1Au -109.0115435233
3 ^1Au -108.5239845860
1 ^3Au -109.0696772163
2 ^3Au -109.0393725729
3 ^3Au -108.5515050760
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 72027.470 19432.539
Date and time (Linux) : Fri Jan 24 19:19:58 2020
Host name : nazare121
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 hours 0 minutes 32 seconds
Total wall time used in DALTON: 5 hours 23 minutes 54 seconds
Date and time (Linux) : Fri Jan 24 19:19:58 2020
Host name : nazare121
Reference in New Issue Copy Permalink