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BSE-PES/Data/diatomics/N2/QZ/n2_n2-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 13:55:49 2020
Host name : nazare121
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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 1.65000000 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 1.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
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: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 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 21.351261 0.000000 1.000000 0.000000
IC 21.351261 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23669.75 MHz ( 0.789538 cm-1)
@ Nuclear repulsion energy : 14.848484848485 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 0.15 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 3.42 seconds
Total CPU time used in HERMIT: 3.79 seconds
Total wall time used in HERMIT: 0.99 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
-15.668557 -1.133329 -0.547862
Huckel EHT eigenvalues for symmetry : 2
-0.565228
Huckel EHT eigenvalues for symmetry : 3
-0.565228
Huckel EHT eigenvalues for symmetry : 5
-15.669023 -0.884618 -0.374211
Huckel EHT eigenvalues for symmetry : 6
-0.452172
Huckel EHT eigenvalues for symmetry : 7
-0.452172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 13:55:50 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -108.427252259 1.47D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009992
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.517488400 2.55D-01 -9.02D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012141
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.521181662 6.32D-02 -3.69D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011591
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.521607077 1.18D-02 -4.25D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011190
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.521625559 2.06D-03 -1.85D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011177
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.521626043 5.13D-04 -4.84D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011151
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.521626064 7.80D-05 -2.14D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011157
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.521626065 9.40D-06 -7.89D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011157
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.521626065 1.03D-06 -1.17D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011157
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 10 -108.521626065 2.92D-07 -1.28D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -108.521626064995 2.92D-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 -15.81793965 -1.15558754 -0.53724467 0.26337110 0.42331017
0.79386370 1.14753249 1.20829907 1.49284919 2.43870835
2.48366305 2.92532282 2.98461517 3.21013537 3.83760838
6.49204359 6.90067507 7.06327025 7.10794086 8.64387470
8.67703479 8.87993866 9.15216502
2 B3u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678
2.58806660 3.10770083 3.15758851 6.77121861 7.06230283
8.58562743 8.70249432 8.77075238 9.16482513 10.80583059
25.84629854
3 B2u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678
2.58806660 3.10770083 3.15758851 6.77121861 7.06230283
8.58562743 8.70249432 8.77075238 9.16482513 10.80583059
25.84629854
4 B1g 0.79386370 2.43870835 2.92532282 6.90067507 7.10794086
8.67703479 8.87993866 10.56796583
5 B1u -15.81748187 -0.94311594 0.11513847 0.34662357 0.55351509
1.00182563 1.22507069 1.38673675 2.23047557 2.92943691
3.03887016 3.11392172 3.12694361 3.89802973 4.77421320
6.72919188 7.11720205 7.40338983 7.87342833 8.69807084
8.94624585 9.17648027
6 B2g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778
3.14266577 3.21642597 3.72794705 7.17498259 7.74321440
8.61580812 8.76654089 9.43294969 9.64780982 12.36909007
25.98059187
7 B3g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778
3.14266577 3.21642597 3.72794705 7.17498259 7.74321440
8.61580812 8.76654089 9.43294969 9.64780982 12.36909007
25.98059187
8 Au 1.00182563 2.92943691 3.11392172 7.11720205 7.40338983
8.94624585 9.17648027 10.96279890
E(LUMO) : -0.05663931 au (symmetry 7)
- E(HOMO) : -0.44541482 au (symmetry 2)
------------------------------------------
gap : 0.38877551 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.640 0.337
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.521626064995
@ Nuclear repulsion: 14.848484848485
@ Electronic energy: -123.370110913480
@ Final gradient norm: 0.000000291626
Date and time (Linux) : Fri Jan 24 13:55:50 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 -0.0054 0.0036 0.0914 -0.0220 -0.0000 -0.2417
2 N :s 0.0044 0.6603 0.1760 0.0852 -0.0673 -0.0000 -1.4368
3 N :s 0.0016 0.0058 -0.0002 -0.7835 0.1655 0.0000 2.0538
4 N :s -0.0060 -0.0024 -0.0005 -0.2601 0.1109 0.0000 -1.7019
5 N :s -0.0026 -0.0459 0.0851 3.2435 -0.4066 0.0000 -3.8538
6 N :pz -0.0084 -0.0889 0.6544 -0.0866 -0.2360 -0.0000 -0.0808
7 N :pz 0.0046 0.0007 -0.0086 0.1222 0.9093 0.0000 -0.0008
8 N :pz 0.0052 -0.0024 -0.0019 -0.5549 -3.9345 -0.0000 0.0716
9 N :pz 0.0020 0.0102 -0.0097 0.2350 1.4908 -0.0000 0.1984
10 N :dxx -0.0007 0.0017 0.0007 -0.0291 0.0025 0.0818 0.0787
11 N :dyy -0.0007 0.0017 0.0007 -0.0291 0.0025 -0.0818 0.0787
12 N :dzz -0.0008 0.0026 -0.0018 -0.0333 0.0210 0.0000 0.0605
13 N :dxx 0.0020 -0.0054 0.0011 -0.0592 0.0267 -0.3682 0.1285
14 N :dyy 0.0020 -0.0054 0.0011 -0.0592 0.0267 0.3682 0.1285
15 N :dzz 0.0028 -0.0002 -0.0056 -0.0435 -0.0479 -0.0000 0.1815
16 N :dxx 0.0005 -0.0012 -0.0022 -0.5773 0.1266 0.3703 1.3518
17 N :dyy 0.0005 -0.0012 -0.0022 -0.5773 0.1266 -0.3703 1.3518
18 N :dzz 0.0004 0.0073 -0.0179 -0.5871 0.1518 0.0000 1.1261
19 N :fxxz -0.0002 -0.0000 0.0001 0.0034 0.0260 0.0001 -0.0007
20 N :fyyz -0.0002 -0.0000 0.0001 0.0034 0.0260 -0.0001 -0.0007
21 N :fzzz -0.0002 -0.0002 0.0002 0.0034 0.0241 -0.0000 0.0007
22 N :fxxz -0.0002 0.0009 -0.0012 0.0569 0.4240 -0.0053 -0.0027
23 N :fyyz -0.0002 0.0009 -0.0012 0.0569 0.4240 0.0053 -0.0027
24 N :fzzz -0.0003 -0.0011 0.0011 0.0597 0.4215 0.0000 -0.0070
25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 0.0346 0.0248
26 N :g500 -0.0004 0.0010 0.0001 -0.0169 0.0005 0.0000 0.0496
27 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 0.0344 0.0412
28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 -0.0346 0.0248
29 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 -0.0344 0.0412
30 N :g500 -0.0003 0.0006 -0.0004 -0.0103 0.0097 0.0000 0.0196
Orbital 8 9 10 11 12 13
1 N :s 0.0286 0.0404 0.0000 0.0862 0.0000 0.4114
2 N :s 0.2937 0.2716 0.0000 0.0237 0.0000 0.9885
3 N :s -0.2685 -0.3368 0.0000 -1.2840 -0.0000 -4.9893
4 N :s 0.8680 0.6257 -0.0000 2.3202 -0.0000 7.6883
5 N :s -0.1913 0.1241 -0.0000 0.4144 -0.0000 2.9661
6 N :pz 0.0868 -0.8082 -0.0000 0.5012 0.0000 -0.2435
7 N :pz 1.0910 -2.3944 0.0000 -0.4280 -0.0000 0.3505
8 N :pz -4.7249 9.5690 -0.0000 1.5775 -0.0000 -1.6199
9 N :pz 1.0447 -0.8429 0.0000 -0.1180 0.0000 0.1388
10 N :dxx 0.0270 0.0080 -0.0093 0.0145 -0.1828 -0.1731
11 N :dyy 0.0270 0.0080 0.0093 0.0145 0.1828 -0.1731
12 N :dzz -0.0695 -0.0617 0.0000 -0.1406 -0.0000 -0.1444
13 N :dxx -0.1526 -0.1230 0.0422 -0.4700 1.2817 -0.2716
14 N :dyy -0.1526 -0.1230 -0.0422 -0.4700 -1.2817 -0.2716
15 N :dzz 0.2099 0.2369 -0.0000 0.6546 0.0000 -0.5281
16 N :dxx 0.1937 -0.0877 -0.0491 -0.1187 -0.2924 -1.4130
17 N :dyy 0.1937 -0.0877 0.0491 -0.1187 0.2924 -1.4130
18 N :dzz -0.5629 -0.2785 0.0000 -0.5659 -0.0000 -1.3300
19 N :fxxz 0.0273 -0.0619 0.0377 -0.0238 0.0005 0.0181
20 N :fyyz 0.0273 -0.0619 -0.0377 -0.0238 -0.0005 0.0181
21 N :fzzz 0.0292 -0.0571 -0.0000 -0.0141 0.0000 0.0112
22 N :fxxz 0.5138 -1.0770 -0.3473 -0.1660 -0.0099 0.1907
23 N :fyyz 0.5138 -1.0770 0.3473 -0.1660 0.0099 0.1907
24 N :fzzz 0.4894 -1.1109 0.0000 -0.3631 0.0000 0.2884
25 N :g500 0.0096 0.0047 -0.0044 0.0107 -0.0880 -0.0568
26 N :g500 0.0192 0.0093 -0.0000 0.0213 -0.0000 -0.1137
27 N :g500 -0.0155 -0.0161 0.0006 -0.0415 -0.0863 -0.0986
28 N :g500 0.0096 0.0047 0.0044 0.0107 0.0880 -0.0568
29 N :g500 -0.0155 -0.0161 -0.0006 -0.0415 0.0863 -0.0986
30 N :g500 -0.0229 -0.0290 0.0000 -0.0595 -0.0000 -0.0472
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367
2 N :px 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754
3 N :px -0.0636 3.5770 -0.1102 9.5249 1.7258 0.0000 -6.8768
4 N :px 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196
5 N :dxz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 -0.0000 -0.2287
6 N :dxz -0.0022 0.0722 0.5925 -0.0667 1.2430 0.0000 1.6745
7 N :dxz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254
8 N :fxxx 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580
9 N :fxyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580
10 N :fxzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534
11 N :fxxx 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536
12 N :fxyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536
13 N :fxzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710
14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133
15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133
16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079
Orbital 8 9 10 11
1 N :px 0.4819 0.2275 0.0000 -4.1960
2 N :px -1.3904 -0.2216 0.0000 0.6084
3 N :px 6.1853 0.5185 -0.0000 5.3767
4 N :px -0.5470 -0.0969 -0.0000 0.8438
5 N :dxz -0.2199 0.3109 0.0000 0.0634
6 N :dxz 1.5720 -1.1584 -0.0000 -0.2838
7 N :dxz -0.3528 0.0664 0.0000 0.0241
8 N :fxxx -0.0510 -0.0125 -0.0024 0.1358
9 N :fxyy -0.0510 -0.0125 0.0073 0.1358
10 N :fxzz -0.0675 0.0019 -0.0000 0.1294
11 N :fxxx -0.9525 -0.0714 -0.0020 -0.5263
12 N :fxyy -0.9525 -0.0714 0.0059 -0.5263
13 N :fxzz -0.7231 -0.1292 0.0000 -0.5145
14 N :g500 -0.1093 0.2811 -0.1439 0.0403
15 N :g500 -0.1093 0.2811 0.4316 0.0403
16 N :g500 -0.0968 -0.0824 0.0000 0.0168
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367
2 N :py 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754
3 N :py -0.0636 3.5770 -0.1102 9.5249 1.7258 -0.0000 -6.8768
4 N :py 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196
5 N :dyz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 0.0000 -0.2287
6 N :dyz -0.0022 0.0722 0.5925 -0.0667 1.2430 -0.0000 1.6745
7 N :dyz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254
8 N :fxxy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580
9 N :fyyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580
10 N :fyzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534
11 N :fxxy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536
12 N :fyyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536
13 N :fyzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710
14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133
15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133
16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079
Orbital 8 9 10 11
1 N :py 0.4819 0.2275 -0.0000 -4.1960
2 N :py -1.3904 -0.2216 -0.0000 0.6084
3 N :py 6.1853 0.5185 0.0000 5.3767
4 N :py -0.5470 -0.0969 0.0000 0.8438
5 N :dyz -0.2199 0.3109 0.0000 0.0634
6 N :dyz 1.5720 -1.1584 -0.0000 -0.2838
7 N :dyz -0.3528 0.0664 0.0000 0.0241
8 N :fxxy -0.0510 -0.0125 0.0073 0.1358
9 N :fyyy -0.0510 -0.0125 -0.0024 0.1358
10 N :fyzz -0.0675 0.0019 -0.0000 0.1294
11 N :fxxy -0.9525 -0.0714 0.0059 -0.5263
12 N :fyyy -0.9525 -0.0714 -0.0020 -0.5263
13 N :fyzz -0.7231 -0.1292 -0.0000 -0.5145
14 N :g500 -0.1093 0.2811 0.4316 0.0403
15 N :g500 -0.1093 0.2811 -0.1439 0.0403
16 N :g500 -0.0968 -0.0824 0.0000 0.0168
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1635 0.0187 -0.3655 -0.1564 0.0000 -0.0176 2.4167
2 N :dxy -0.7365 -0.0845 2.5634 0.7041 -0.0000 0.0216 -8.7967
3 N :dxy 0.7407 0.0981 -0.5847 -0.0608 0.0000 -0.0320 0.7046
4 N :fxyz 0.0003 -0.0753 0.0010 0.0344 -0.0000 0.8210 0.0131
5 N :fxyz -0.0106 0.6947 -0.0199 0.0375 0.0000 -0.3390 0.0031
6 N :g500 0.0693 0.0089 -0.1761 -0.1501 0.2041 0.0057 0.8774
7 N :g500 0.0693 0.0089 -0.1761 -0.1501 -0.2041 0.0057 0.8774
8 N :g500 0.0689 -0.0013 -0.1725 0.3800 0.0000 -0.0332 0.9041
Orbital 8
1 N :dxy -2.3947
2 N :dxy 14.3186
3 N :dxy -0.7788
6 N :g500 -1.5804
7 N :g500 -1.5804
8 N :g500 -1.6040
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0027 0.0086 0.0669 0.0718 0.0000 0.1808
2 N :s 0.0039 0.7175 -0.2654 0.1706 0.0997 0.0000 1.0657
3 N :s 0.0016 0.0161 -0.0774 -0.5590 -0.8552 0.0000 -1.5941
4 N :s -0.0054 0.0049 0.0381 -0.1878 -1.5668 -0.0000 1.1830
5 N :s -0.0027 -0.0291 -0.3606 1.9960 9.4206 0.0000 2.6944
6 N :pz -0.0081 0.1519 0.6676 -0.4459 0.1961 0.0000 0.5763
7 N :pz 0.0052 -0.0034 0.1027 0.3346 -0.5285 -0.0000 0.6395
8 N :pz 0.0028 -0.0067 -0.4870 -1.5511 2.3680 0.0000 -2.7699
9 N :pz 0.0020 -0.0124 0.6967 1.1249 -3.7155 -0.0000 0.7277
10 N :dxx -0.0006 0.0023 -0.0034 -0.0175 -0.0334 0.0801 -0.0427
11 N :dyy -0.0006 0.0023 -0.0034 -0.0175 -0.0334 -0.0801 -0.0427
12 N :dzz -0.0008 0.0019 -0.0047 -0.0293 -0.0141 0.0000 -0.0741
13 N :dxx 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 -0.3554 -0.1706
14 N :dyy 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 0.3554 -0.1706
15 N :dzz 0.0028 -0.0057 0.0147 0.0009 -0.1505 0.0000 -0.0138
16 N :dxx 0.0005 0.0042 -0.0350 -0.3839 -0.9428 0.4349 -0.9099
17 N :dyy 0.0005 0.0042 -0.0350 -0.3839 -0.9428 -0.4349 -0.9099
18 N :dzz 0.0008 0.0011 -0.0620 -0.5918 -0.6612 -0.0000 -1.5434
19 N :fxxz -0.0002 0.0000 0.0040 0.0126 -0.0154 -0.0011 0.0249
20 N :fyyz -0.0002 0.0000 0.0040 0.0126 -0.0154 0.0011 0.0249
21 N :fzzz -0.0002 0.0001 0.0024 0.0090 -0.0105 -0.0000 0.0158
22 N :fxxz 0.0000 0.0001 0.0524 0.1606 -0.2327 0.0086 0.3183
23 N :fyyz 0.0000 0.0001 0.0524 0.1606 -0.2327 -0.0086 0.3183
24 N :fzzz -0.0001 0.0004 0.0568 0.1871 -0.2712 -0.0000 0.3761
25 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 0.0329 -0.0130
26 N :g500 -0.0003 0.0010 -0.0011 -0.0095 -0.0227 0.0000 -0.0260
27 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 0.0329 -0.0336
28 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 -0.0329 -0.0130
29 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 -0.0329 -0.0336
30 N :g500 -0.0003 0.0005 -0.0019 -0.0098 -0.0015 0.0000 -0.0247
Orbital 8 9 10 11 12
1 N :s 0.1516 0.0429 0.0000 0.2835 0.0000
2 N :s 0.9108 0.2588 0.0000 0.6148 0.0000
3 N :s -1.6569 -1.1352 -0.0000 -3.6742 0.0000
4 N :s -0.1984 0.8236 0.0000 5.4959 -0.0000
5 N :s 9.8011 0.6829 -0.0000 1.9753 -0.0000
6 N :pz -0.3725 -0.2699 0.0000 -0.4099 0.0000
7 N :pz -0.6282 -4.0999 -0.0000 0.7795 0.0000
8 N :pz 2.7536 16.6953 -0.0000 -3.7743 -0.0000
9 N :pz -3.2447 -0.0636 0.0000 0.7333 0.0000
10 N :dxx -0.0721 0.0005 -0.1190 -0.0997 -0.1116
11 N :dyy -0.0721 0.0005 0.1190 -0.0997 0.1116
12 N :dzz -0.0057 -0.0514 -0.0000 -0.1393 -0.0000
13 N :dxx -0.0250 -0.1638 0.8670 -0.4188 0.8296
14 N :dyy -0.0250 -0.1638 -0.8670 -0.4188 -0.8296
15 N :dzz -0.3146 0.0135 -0.0000 0.0113 0.0000
16 N :dxx -1.6482 -0.4209 -0.2019 -0.9508 -0.3029
17 N :dyy -1.6482 -0.4209 0.2019 -0.9508 0.3029
18 N :dzz -0.4382 -2.0298 0.0000 -1.4476 0.0000
19 N :fxxz -0.0218 -0.0866 0.0237 0.0464 -0.0261
20 N :fyyz -0.0218 -0.0866 -0.0237 0.0464 0.0261
21 N :fzzz -0.0105 -0.0707 0.0000 0.0353 0.0000
22 N :fxxz -0.2906 -1.6360 -0.2697 0.5903 0.3075
23 N :fyyz -0.2906 -1.6360 0.2697 0.5903 -0.3075
24 N :fzzz -0.3645 -1.8056 0.0000 0.6831 0.0000
25 N :g500 -0.0238 -0.0031 -0.0562 -0.0302 -0.0530
26 N :g500 -0.0476 -0.0063 0.0000 -0.0605 -0.0000
27 N :g500 -0.0337 -0.0237 -0.0623 -0.0739 -0.0468
28 N :g500 -0.0238 -0.0031 0.0562 -0.0302 0.0530
29 N :g500 -0.0337 -0.0237 0.0623 -0.0739 0.0468
30 N :g500 -0.0001 -0.0117 -0.0000 -0.0504 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6785 -0.3952 -0.2929 -0.6903 0.0000 -0.0793 -0.7523
2 N :px 0.0453 0.9148 -0.8089 -2.5558 -0.0000 0.5395 2.4690
3 N :px -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240
4 N :px 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526
5 N :dxz 0.0001 -0.0053 0.1418 -0.0597 -0.0000 -0.2214 0.0400
6 N :dxz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520
7 N :dxz 0.0117 -0.0226 1.1577 -0.5296 -0.0000 -0.8574 0.2698
8 N :fxxx 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842
9 N :fxyy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842
10 N :fxzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852
11 N :fxxx 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877
12 N :fxyy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877
13 N :fxzz 0.0229 0.4213 -0.3695 -1.1619 -0.0000 0.2741 1.4495
14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156
15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156
16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217
Orbital 8 9 10
1 N :px 0.0833 0.0000 0.7354
2 N :px 0.7134 -0.0000 -0.1540
3 N :px -2.7298 -0.0000 -0.8602
4 N :px -0.1282 -0.0000 -0.2585
5 N :dxz 0.0736 0.0000 0.5100
6 N :dxz -0.5117 -0.0000 -2.1211
7 N :dxz 1.0424 0.0000 0.3842
8 N :fxxx -0.0000 0.0051 0.0267
9 N :fxyy -0.0000 -0.0152 0.0267
10 N :fxzz 0.0599 -0.0000 -0.1775
11 N :fxxx 0.4508 0.0005 0.0766
12 N :fxyy 0.4508 -0.0015 0.0766
13 N :fxzz -0.3934 0.0000 0.0171
14 N :g500 0.0348 -0.1447 0.0635
15 N :g500 0.0348 0.4341 0.0635
16 N :g500 0.0109 0.0000 0.4201
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6785 -0.3952 -0.2929 -0.6903 -0.0000 -0.0793 -0.7523
2 N :py 0.0453 0.9148 -0.8089 -2.5558 0.0000 0.5395 2.4690
3 N :py -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240
4 N :py 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526
5 N :dyz 0.0001 -0.0053 0.1418 -0.0597 0.0000 -0.2214 0.0400
6 N :dyz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520
7 N :dyz 0.0117 -0.0226 1.1577 -0.5296 0.0000 -0.8574 0.2698
8 N :fxxy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842
9 N :fyyy 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842
10 N :fyzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852
11 N :fxxy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877
12 N :fyyy 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877
13 N :fyzz 0.0229 0.4213 -0.3695 -1.1619 0.0000 0.2741 1.4495
14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156
15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156
16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217
Orbital 8 9 10
1 N :py 0.0833 -0.0000 0.7354
2 N :py 0.7134 -0.0000 -0.1540
3 N :py -2.7298 0.0000 -0.8602
4 N :py -0.1282 -0.0000 -0.2585
5 N :dyz 0.0736 0.0000 0.5100
6 N :dyz -0.5117 -0.0000 -2.1211
7 N :dyz 1.0424 0.0000 0.3842
8 N :fxxy -0.0000 -0.0152 0.0267
9 N :fyyy -0.0000 0.0051 0.0267
10 N :fyzz 0.0599 -0.0000 -0.1775
11 N :fxxy 0.4508 -0.0015 0.0766
12 N :fyyy 0.4508 0.0005 0.0766
13 N :fyzz -0.3934 -0.0000 0.0171
14 N :g500 0.0348 0.4341 0.0635
15 N :g500 0.0348 -0.1447 0.0635
16 N :g500 0.0109 0.0000 0.4201
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1603 0.2379 -0.2232 0.0000 0.1101 0.7591 1.8681
2 N :dxy -0.7107 -1.7341 1.6592 -0.0000 -0.5299 -2.5534 -5.8917
3 N :dxy 0.8698 0.4039 -0.6058 0.0000 0.0836 0.1840 0.6616
4 N :fxyz -0.0021 -0.0475 -0.0522 -0.0000 -0.1156 -0.7870 0.3037
5 N :fxyz 0.0172 0.5394 0.6150 0.0000 -0.0269 0.4310 -0.1953
6 N :g500 0.0658 0.1124 -0.1061 0.2042 -0.0230 0.2657 0.5552
7 N :g500 0.0658 0.1124 -0.1061 -0.2042 -0.0230 0.2657 0.5552
8 N :g500 0.0659 0.1245 -0.0937 0.0000 0.5187 0.1660 0.5814
Orbital 8
1 N :dxy -2.9559
2 N :dxy 16.4584
3 N :dxy -1.0814
4 N :fxyz -0.0334
5 N :fxyz 0.0397
6 N :g500 -1.7955
7 N :g500 -1.7955
8 N :g500 -1.7779
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Fri Jan 24 13:55:50 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.3031105417121296
Iter. 1: Coupled cluster CC2 energy : -109.2975489127600923
Iter. 2: Coupled cluster CC2 energy : -109.3546656897766383
Iter. 3: Coupled cluster CC2 energy : -109.3772359116409660
Iter. 4: Coupled cluster CC2 energy : -109.3783151925521082
Iter. 5: Coupled cluster CC2 energy : -109.3786476513312920
Iter. 6: Coupled cluster CC2 energy : -109.3785999470369319
Iter. 7: Coupled cluster CC2 energy : -109.3786209648343686
Iter. 8: Coupled cluster CC2 energy : -109.3786307640710049
Iter. 9: Coupled cluster CC2 energy : -109.3786272063215961
Iter. 10: Coupled cluster CC2 energy : -109.3786281621602399
Iter. 11: Coupled cluster CC2 energy : -109.3786277051119953
Iter. 12: Coupled cluster CC2 energy : -109.3786277362554245
Iter. 13: Coupled cluster CC2 energy : -109.3786277330499388
CC2 energy converged to within 0.10D-07 is -109.378627733050
Final 2-norm of the CC vector function: 1.66117022D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5216260650
Total MP2 energy: -109.3031105417
Total CC2 energy: -109.3786277330
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5433602410 14.7855842827
2 0.5611094533 15.2685649183
3 0.6019087368 16.3787698956
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.835267492032784
@@ 1 2 -108.817518279724595
@@ 1 3 -108.776718996280024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2257 %
Double Excitation Contribution : 10.7743 %
||T1||/||T2|| : 2.8777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.899802 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.073333 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.079099 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.073333 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.079099 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.085340 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.079531 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | -0.116444 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | -0.116444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6648 %
Double Excitation Contribution : 20.3352 %
||T1||/||T2|| : 1.9793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.237895 |
| 5 5 | 1 2 | 140 | | 0.831818 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | 0.107957 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.113298 |
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.135215 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.197442 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.135215 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.197443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.178510
Printed all double excitations greater than 0.090189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4541 %
Double Excitation Contribution : 37.5459 %
||T1||/||T2|| : 1.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.194461 |
| 2 2 | 1 1 | 82 | | 0.486252 |
| 3 3 | 1 1 | 97 | | 0.486236 |
| 5 5 | 1 2 | 140 | | 0.209918 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.249958 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.425680 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.249950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.158056
Printed all double excitations greater than 0.122549
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.5096672210 13.8687505704
2 0.5395644953 14.6822967884
3 0.6155937006 16.7511567043
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.868960512030142
@@ 1 2 -108.839063237722485
@@ 1 3 -108.763034032449468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6527 %
Double Excitation Contribution (+/-): 1.7775 % / 3.5698 %
||T1||/||T2|| : 4.2073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.551950 |
| 5 5 | 1 2 | 140 | | 0.773707 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.060075 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.064563 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.085233 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.060075 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.064563 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.085233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9649 %
Double Excitation Contribution (+/-): 1.5926 % / 2.4424 %
||T1||/||T2|| : 4.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.803549 |
| 5 5 | 1 2 | 140 | | 0.481748 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 85 58 | (+) 32797 | -0.044315 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.043835 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | (+) 34277 | -0.044315 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.043835 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.042246 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049189 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.195923
Printed all double excitations greater than 0.040175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4355 %
Double Excitation Contribution (+/-): 8.0331 % / 1.5314 %
||T1||/||T2|| : 3.0750
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 | 82 | | 0.637032 |
| 3 3 | 1 1 | 97 | | 0.637032 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.261572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061853
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4444943681 12.0953070294
2 0.5835960701 15.8804568857
3 0.6324648248 17.2102433459
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.934133364953297
@@ 2 2 -108.795031662995569
@@ 2 3 -108.746162908286522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5469 %
Double Excitation Contribution : 27.4531 %
||T1||/||T2|| : 1.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.203109 |
| 6 5 | 1 2 | 97 | | -0.805815 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.140450 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.188882 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.287710 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.239721 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.143223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.170349
Printed all double excitations greater than 0.104791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8420 %
Double Excitation Contribution : 6.1580 %
||T1||/||T2|| : 3.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.963715 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069702 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050795 |
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.064451 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.103329 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.096970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.193744
Printed all double excitations greater than 0.049631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4581 %
Double Excitation Contribution : 10.5419 %
||T1||/||T2|| : 2.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.862174 |
| 6 5 | 1 2 | 97 | | 0.343971 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.094112 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.088115 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.091866 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.081275 |
| 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.065266 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.066090 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.106861 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.085217 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.081346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189165
Printed all double excitations greater than 0.064937
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4022002466 10.9444254388
2 0.5678001069 15.4506268637
3 0.6183356493 16.8257689226
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.976427486478400
@@ 2 2 -108.810827626136870
@@ 2 3 -108.760292083793942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3230 %
Double Excitation Contribution (+/-): 1.6813 % / 4.9957 %
||T1||/||T2|| : 3.7385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.946033 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.053400 |
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.067317 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | -0.054440 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.092868 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.089392 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.111887 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (+) 29365 | 0.052913 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.078344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0146 %
Double Excitation Contribution (+/-): 0.6393 % / 1.3461 %
||T1||/||T2|| : 7.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.966764 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.029857 |
| 5 5 2 1 | 17 18 1 3 | 65 74 | (-) 34931 | 0.030026 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.042604 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.042529 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.045701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8554 %
Double Excitation Contribution (+/-): 1.4298 % / 3.7149 %
||T1||/||T2|| : 4.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.901411 |
| 6 5 | 1 2 | 97 | | 0.249955 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.045999 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.105661 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.073023 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.073182 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.053623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4444946591 12.0953149473
2 0.5835961156 15.8804581257
3 0.6324651711 17.2102527702
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.934133073978458
@@ 3 2 -108.795031617424215
@@ 3 3 -108.746162561949006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5471 %
Double Excitation Contribution : 27.4529 %
||T1||/||T2|| : 1.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.203110 |
| 7 5 | 1 2 | 97 | | -0.805815 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.140463 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.239715 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.143222 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.287707 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.188879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.170349
Printed all double excitations greater than 0.104791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8421 %
Double Excitation Contribution : 6.1579 %
||T1||/||T2|| : 3.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.963715 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050794 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069702 |
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.064450 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.096971 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.103329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.193744
Printed all double excitations greater than 0.049630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4585 %
Double Excitation Contribution : 10.5415 %
||T1||/||T2|| : 2.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.862179 |
| 7 5 | 1 2 | 97 | | 0.343971 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.106860 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.081276 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.066087 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.091850 |
| 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.065265 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.088116 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.094111 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.081344 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.085216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189165
Printed all double excitations greater than 0.064935
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4021983106 10.9443727594
2 0.5677999323 15.4506221129
3 0.6183365903 16.8257945293
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.976429422411769
@@ 3 2 -108.810827800726145
@@ 3 3 -108.760291142766619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3231 %
Double Excitation Contribution (+/-): 1.6811 % / 4.9957 %
||T1||/||T2|| : 3.7386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.946032 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.053399 |
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.067333 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111875 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.078344 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.092865 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.054439 |
| 8 6 1 1 | 1 7 3 3 | 17 39 | (+) 48677 | -0.052912 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.089382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0146 %
Double Excitation Contribution (+/-): 0.6393 % / 1.3461 %
||T1||/||T2|| : 7.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.966761 |
+-----------------------------------------------------------------------------+
| 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.029859 |
| 5 6 3 2 | 1 2 1 1 | 57 86 | (-) 36291 | 0.030026 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.045698 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.042601 |
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.042527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8563 %
Double Excitation Contribution (+/-): 1.4297 % / 3.7141 %
||T1||/||T2|| : 4.2943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.901417 |
| 7 5 | 1 2 | 97 | | 0.249947 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.053626 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.073191 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.105609 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.046000 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.073016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045360
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.6163369769 16.7713822813
2 0.6248706096 17.0035942406
3 0.7768449230 21.1390256721
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.762290756147294
@@ 4 2 -108.753757123405109
@@ 4 3 -108.601782810021618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7700 %
Double Excitation Contribution : 39.2300 %
||T1||/||T2|| : 1.2446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.536955 |
| 3 2 | 1 1 | 25 | | 0.536935 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.308003 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.265591 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.308013 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.265600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.155910
Printed all double excitations greater than 0.125268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.0818 %
Double Excitation Contribution : 37.9182 %
||T1||/||T2|| : 1.2796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.543041 |
| 3 2 | 1 1 | 25 | | 0.543013 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.282654 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.282655 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.282670 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.282669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.157584
Printed all double excitations greater than 0.123155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0282 %
Double Excitation Contribution : 99.9718 %
||T1||/||T2|| : 0.0168
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 | 44 | | 0.011488 |
| 3 2 | 5 1 | 29 | | -0.011487 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499934 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499916 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499940 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003359
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.6218783191 16.9221698736
2 0.6239697471 16.9790805227
3 0.7773754623 21.1534623796
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.756749413922421
@@ 4 2 -108.754657985988914
@@ 4 3 -108.601252270767731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0204 %
Double Excitation Contribution (+/-): 0.8429 % / 11.1367 %
||T1||/||T2|| : 2.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.647031 |
| 3 2 | 1 1 | 25 | | -0.647056 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.164448 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.137793 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.164440 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.137787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.187638
Printed all double excitations greater than 0.069223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8651 %
Double Excitation Contribution (+/-): 0.8482 % / 13.2867 %
||T1||/||T2|| : 2.4647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.638806 |
| 3 2 | 1 1 | 25 | | -0.638475 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.191805 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.138588 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.191890 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.138659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.185327
Printed all double excitations greater than 0.075193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0580 %
Double Excitation Contribution (+/-): 0.0002 % / 99.9418 %
||T1||/||T2|| : 0.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.008629 |
| 2 3 | 2 1 | 41 | | -0.008955 |
| 2 3 | 5 1 | 44 | | 0.010405 |
| 3 2 | 1 1 | 25 | | -0.008627 |
| 3 2 | 2 1 | 26 | | -0.008953 |
| 3 2 | 5 1 | 29 | | 0.010405 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.450903 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.544445 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.450876 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.544416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004818
Printed all double excitations greater than 0.199942
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3014489741 8.2028438541
2 0.3430412279 9.3346266518
3 0.4374250748 11.9029417722
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.077178758943333
@@ 5 2 -109.035586505164972
@@ 5 3 -108.941202658297783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3486 %
Double Excitation Contribution : 3.6514 %
||T1||/||T2|| : 5.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.689902 |
| 7 3 | 1 1 | 101 | | -0.689902 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.043302 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.043302 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.050705 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.050705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0099 %
Double Excitation Contribution : 4.9901 %
||T1||/||T2|| : 4.3635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.683694 |
| 6 2 | 1 1 | 85 | | -0.473710 |
| 7 3 | 1 1 | 101 | | -0.473710 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070052 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.074835 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.074835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6413 %
Double Excitation Contribution : 7.3587 %
||T1||/||T2|| : 3.5482
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 | | 0.216409 |
| 5 1 | 1 3 | 57 | | 0.889661 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.110579 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.059838 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.113764 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.113764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192501
Printed all double excitations greater than 0.054254
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1743110010 4.7432436198
2 0.2249861929 6.1221857371
3 0.3220849030 8.7643760430
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.204316732064171
@@ 5 2 -109.153641540142928
@@ 5 3 -109.056542830077163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1738 %
Double Excitation Contribution (+/-): 0.2915 % / 0.5347 %
||T1||/||T2|| : 10.9560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.686249 |
| 7 3 | 1 1 | 101 | | 0.686249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003825 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.010716 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006002 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004075 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004352 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.008257 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.006653 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.010716 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.008257 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006002 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004075 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004352 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006653 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003825 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007843 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009563 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.015564 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007553 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008593 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005869 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004804 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.018070 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005869 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004804 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004607 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004436 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.015634 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015564 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011158 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007553 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009435 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008593 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.018070 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007843 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009563 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008221 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005871 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003730 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003730 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009389 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005299 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006314 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009389 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006314 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004137 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006578 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007781 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006220 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004067 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.010142 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008872 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006798 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004608 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009652 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005031 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.004561 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.007072 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003903 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009652 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005031 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004561 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009389 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006314 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009389 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005299 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006314 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004137 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006578 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009652 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005031 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004561 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.010142 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008872 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006798 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006220 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004067 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004608 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.007072 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003903 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.004561 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007781 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009652 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005031 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.015634 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011158 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009435 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008221 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005871 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004607 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.003636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1285 %
Double Excitation Contribution (+/-): 0.2226 % / 0.6489 %
||T1||/||T2|| : 10.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.696255 |
| 7 3 | 1 1 | 101 | | 0.696255 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.019026 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.019026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4308 %
Double Excitation Contribution (+/-): 0.5132 % / 1.0560 %
||T1||/||T2|| : 7.9199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.948700 |
| 5 1 | 2 3 | 58 | | -0.214163 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043415 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043415 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035835 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025054
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2572788397 7.0009133562
2 0.4052960888 11.0286675923
3 0.6223641420 16.9353897864
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.121348893347317
@@ 6 2 -108.973331644206155
@@ 6 3 -108.756263591053894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0989 %
Double Excitation Contribution : 6.9011 %
||T1||/||T2|| : 3.6729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.949215 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.089557 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.108526 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7076 %
Double Excitation Contribution : 3.2924 %
||T1||/||T2|| : 5.4197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.961232 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.036782 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.040673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2701 %
Double Excitation Contribution : 20.7299 %
||T1||/||T2|| : 1.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.207676 |
| 5 2 | 2 1 | 50 | | -0.252659 |
| 6 1 | 1 2 | 17 | | -0.773750 |
| 6 1 | 1 3 | 33 | | 0.262120 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.116173 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.207230 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.289500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.178068
Printed all double excitations greater than 0.091060
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235927523 6.0842682883
2 0.3637680391 9.8986318764
3 0.6156451653 16.7525571312
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.155034980791825
@@ 6 2 -109.014859693909045
@@ 6 3 -108.762982567706842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0859 %
Double Excitation Contribution (+/-): 0.5921 % / 1.3220 %
||T1||/||T2|| : 7.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.970534 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.034291 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.032802 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052514 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.028546 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041045 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0473 %
Double Excitation Contribution (+/-): 0.2318 % / 0.7209 %
||T1||/||T2|| : 10.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962898 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004708 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017086 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004410 |
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.007631 |
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.009444 |
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.014840 |
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.008483 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.008229 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012993 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005035 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007940 |
| 1 2 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | 0.003968 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007928 |
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005447 |
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.004834 |
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004471 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007928 |
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004471 |
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.006188 |
| 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.004201 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009111 |
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.005409 |
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004459 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004952 |
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004522 |
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005634 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007373 |
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004498 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.008743 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.008720 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.010305 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.012023 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.016561 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.017094 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009648 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.011804 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.012679 |
| 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.004202 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006383 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007799 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.008271 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.010945 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.016637 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.009937 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.017617 |
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004386 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004475 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004598 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004563 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005627 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.006212 |
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004235 |
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004152 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004536 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004395 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010322 |
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004399 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.004956 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007663 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006462 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004137 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005220 |
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.004903 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004427 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004232 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004159 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.014730 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004377 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.004018 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004862 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.006106 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004678 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004199 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004801 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.004269 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006165 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.007932 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004612 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007553 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005157 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.009988 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.011631 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004472 |
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.009003 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005694 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006424 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005694 |
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004877 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.006949 |
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004074 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004862 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004855 |
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.003930 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005638 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004809 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.008931 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004488 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004457 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007541 |
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004891 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.008153 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.003904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0544 %
Double Excitation Contribution (+/-): 0.9794 % / 3.9661 %
||T1||/||T2|| : 4.3841
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 | | -0.916841 |
| 6 1 | 1 3 | 33 | | 0.215221 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072220 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.117855 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.069968 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.067638 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.045355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044477
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2572788397 7.0009133562
2 0.4052960888 11.0286675923
3 0.6223641420 16.9353897864
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.121348893347303
@@ 7 2 -108.973331644206155
@@ 7 3 -108.756263591053880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0989 %
Double Excitation Contribution : 6.9011 %
||T1||/||T2|| : 3.6729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.949215 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.089557 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130224 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.108526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7076 %
Double Excitation Contribution : 3.2924 %
||T1||/||T2|| : 5.4197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.961232 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.036782 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.040673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2701 %
Double Excitation Contribution : 20.7299 %
||T1||/||T2|| : 1.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.207676 |
| 5 3 | 2 1 | 58 | | -0.252659 |
| 7 1 | 1 2 | 17 | | -0.773750 |
| 7 1 | 1 3 | 33 | | 0.262120 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.116173 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.289500 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.207230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.178068
Printed all double excitations greater than 0.091060
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235927523 6.0842682883
2 0.3637680391 9.8986318764
3 0.6156451653 16.7525571312
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.155034980791811
@@ 7 2 -109.014859693909045
@@ 7 3 -108.762982567706828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0859 %
Double Excitation Contribution (+/-): 0.5921 % / 1.3220 %
||T1||/||T2|| : 7.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.970534 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.034291 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.032802 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.028546 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041045 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041216 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0473 %
Double Excitation Contribution (+/-): 0.2318 % / 0.7209 %
||T1||/||T2|| : 10.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962898 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004708 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017086 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004410 |
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.007631 |
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.009444 |
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.014840 |
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.008483 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.008229 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012993 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005035 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007940 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007928 |
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004471 |
| 1 3 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.003968 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007928 |
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005447 |
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.004834 |
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004471 |
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.006188 |
| 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.004201 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009111 |
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.005409 |
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004459 |
| 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004563 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.006212 |
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004235 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006383 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.008271 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.010945 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.016637 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.009937 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.017617 |
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004386 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007799 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004475 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.008720 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.012023 |
| 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.004202 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.017094 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.011804 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.008153 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.012679 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004952 |
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004522 |
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005634 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007373 |
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004498 |
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004152 |
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004877 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004862 |
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004855 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004536 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004395 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010322 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.014730 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005694 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004377 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.004018 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004862 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.006106 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004678 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004199 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004801 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.004269 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006462 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004137 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005220 |
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.004903 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.006949 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.007932 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004074 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004612 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006165 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007553 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005157 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.009988 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.011631 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004472 |
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.009003 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.003930 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004427 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005694 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006424 |
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004399 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.004956 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007663 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004232 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004159 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003993 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005638 |
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004598 |
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005627 |
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004891 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004809 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.008931 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004488 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004457 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007541 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.008743 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.010305 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.016561 |
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.003904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0544 %
Double Excitation Contribution (+/-): 0.9794 % / 3.9661 %
||T1||/||T2|| : 4.3841
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 | | -0.916841 |
| 7 1 | 1 3 | 33 | | 0.215221 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072220 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.069968 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.067638 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.117855 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.045355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044477
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2690705665 7.3217825656
2 0.3014491402 8.2028483748
3 0.7526035894 20.4793854303
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.109557166513667
@@ 8 2 -109.077178592812359
@@ 8 3 -108.626024143600063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9669 %
Double Excitation Contribution : 3.0331 %
||T1||/||T2|| : 5.6542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690859 |
| 7 2 | 1 1 | 25 | | -0.690858 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.040144 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.035955 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.035955 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.040144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3487 %
Double Excitation Contribution : 3.6513 %
||T1||/||T2|| : 5.1369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689902 |
| 7 2 | 1 1 | 25 | | 0.689902 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.041969 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.041970 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050704 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8936 %
Double Excitation Contribution : 9.1064 %
||T1||/||T2|| : 3.1593
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 | 42 | | 0.666429 |
| 7 2 | 2 1 | 26 | | 0.666403 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.094215 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.108224 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.108225 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.094215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2249843117 6.1221345463
2 0.2656487310 7.2286696841
3 0.7509647395 20.4347900544
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.153643421370219
@@ 8 2 -109.112979002050594
@@ 8 3 -108.627662993558275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1286 %
Double Excitation Contribution (+/-): 0.2225 % / 0.6489 %
||T1||/||T2|| : 10.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696266 |
| 7 2 | 1 1 | 25 | | 0.696244 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.019993 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.019986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.2643 % / 0.8707 %
||T1||/||T2|| : 9.3333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.697414 |
| 7 2 | 1 1 | 25 | | -0.697409 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.023418 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023419 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.025101 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.025101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3990 %
Double Excitation Contribution (+/-): 0.6032 % / 1.9979 %
||T1||/||T2|| : 6.1193
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 | 42 | | 0.686881 |
| 7 2 | 2 1 | 26 | | 0.687088 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.042565 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.049537 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.049573 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.042534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032256
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3786277330499388
Iter. 1: Coupled cluster CCSD energy : -108.8703856342350491
Iter. 2: Coupled cluster CCSD energy : -109.1095576626688342
Iter. 3: Coupled cluster CCSD energy : -109.1146403032819023
Iter. 4: Coupled cluster CCSD energy : -109.1253366967202680
Iter. 5: Coupled cluster CCSD energy : -109.1316509886841573
Iter. 6: Coupled cluster CCSD energy : -109.1345995619192877
Iter. 7: Coupled cluster CCSD energy : -109.1352791290331510
Iter. 8: Coupled cluster CCSD energy : -109.1356252038782912
Iter. 9: Coupled cluster CCSD energy : -109.1357150854838807
Iter. 10: Coupled cluster CCSD energy : -109.1356527373372387
Iter. 11: Coupled cluster CCSD energy : -109.1356788006195728
Iter. 12: Coupled cluster CCSD energy : -109.1356782420071028
Iter. 13: Coupled cluster CCSD energy : -109.1356791191464879
Iter. 14: Coupled cluster CCSD energy : -109.1356793553212015
Iter. 15: Coupled cluster CCSD energy : -109.1356802695437125
Iter. 16: Coupled cluster CCSD energy : -109.1356806072856642
Iter. 17: Coupled cluster CCSD energy : -109.1356806937344430
Iter. 18: Coupled cluster CCSD energy : -109.1356806260399139
Iter. 19: Coupled cluster CCSD energy : -109.1356806665188799
Iter. 20: Coupled cluster CCSD energy : -109.1356806751189907
CCSD energy converged to within 0.10D-07 is -109.135680675119
Final 2-norm of the CC vector function: 4.41817160D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5216260650
Total RSTAR energy: -109.3786277330
Total CCSD energy: -109.1356806751
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2194093818 5.9704329870
2 0.2842020895 7.7335322504
3 0.3462866252 9.4229384046
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.916271293333963
@@ 1 2 -108.851478585628357
@@ 1 3 -108.789394049938394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1680 %
Double Excitation Contribution : 98.8320 %
||T1||/||T2|| : 0.1087
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 | 82 | | 0.065276 |
| 2 2 | 2 1 | 83 | | -0.026533 |
| 3 3 | 1 1 | 97 | | 0.065278 |
| 3 3 | 2 1 | 98 | | -0.026532 |
| 5 5 | 1 2 | 140 | | 0.021703 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.398716 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.206339 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.398716 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.720623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.021615
Printed all double excitations greater than 0.198829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0385 %
Double Excitation Contribution : 99.9615 %
||T1||/||T2|| : 0.0196
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 | 86 | | 0.013263 |
| 2 2 | 11 1 | 92 | | 0.004022 |
| 3 3 | 5 1 | 101 | | 0.013263 |
| 3 3 | 11 1 | 107 | | 0.004022 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282684 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.565358 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282673 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282678 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.565357 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.003924
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9838 %
Double Excitation Contribution : 93.0162 %
||T1||/||T2|| : 0.2740
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 | 82 | | -0.169626 |
| 2 2 | 2 1 | 83 | | 0.060035 |
| 3 3 | 1 1 | 97 | | 0.169625 |
| 3 3 | 2 1 | 98 | | -0.060036 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.213538 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.213536 |
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.600956 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.600956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.052854
Printed all double excitations greater than 0.192890
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3847997131 10.4709328383
2 0.4101818640 11.1616162977
3 0.5095203806 13.8647548389
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.750880961974360
@@ 1 2 -108.725498811102042
@@ 1 3 -108.626160294534898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1507 %
Double Excitation Contribution (+/-): 0.3692 % / 93.4801 %
||T1||/||T2|| : 0.2560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.232503 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.650246 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.650246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.049601
Printed all double excitations greater than 0.193752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2310 %
Double Excitation Contribution (+/-): 67.8805 % / 26.8885 %
||T1||/||T2|| : 0.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.063123 |
| 2 2 | 1 1 | 82 | | -0.048779 |
| 3 3 | 1 1 | 97 | | -0.048779 |
| 5 5 | 1 2 | 140 | | 0.192531 |
| 5 5 | 2 2 | 141 | | -0.047641 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.267154 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.341383 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.267154 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.341383 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.718153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.045743
Printed all double excitations greater than 0.194699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3620 %
Double Excitation Contribution (+/-): 0.7858 % / 2.8522 %
||T1||/||T2|| : 5.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.667644 |
| 5 5 | 1 2 | 140 | | 0.663461 |
| 5 5 | 2 2 | 141 | | -0.202076 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.052232 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.056117 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.052232 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.056117 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.070464 |
| 5 6 2 1 | 1 1 1 2 | 49 17 | (-) 44897 | -0.046847 |
| 5 7 3 1 | 1 1 1 2 | 57 17 | (-) 51872 | -0.046847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196328
Printed all double excitations greater than 0.038147
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3290576341 8.9541137087
2 0.3659306757 9.9574802108
3 0.4181785599 11.3792174624
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.806623041019876
@@ 2 2 -108.769749999415410
@@ 2 3 -108.717502115199025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9643 %
Double Excitation Contribution : 86.0357 %
||T1||/||T2|| : 0.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.105566 |
| 6 5 | 1 2 | 97 | | -0.348202 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.692851 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.192164 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.526596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.074738
Printed all double excitations greater than 0.185511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0392 %
Double Excitation Contribution : 99.9608 %
||T1||/||T2|| : 0.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 48 | | 0.007200 |
| 1 2 | 7 1 | 52 | | -0.008013 |
| 2 1 | 5 3 | 35 | | -0.011186 |
| 4 3 | 1 1 | 73 | | -0.007199 |
| 4 3 | 2 1 | 74 | | -0.008013 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.468250 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.468269 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.468264 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.468266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.003960
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2418 %
Double Excitation Contribution : 93.7582 %
||T1||/||T2|| : 0.2580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.066113 |
| 2 1 | 1 3 | 31 | | -0.057606 |
| 6 5 | 1 2 | 97 | | 0.228122 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.345666 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.796983 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.294515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.049967
Printed all double excitations greater than 0.193658
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2875743090 7.8252950103
2 0.3434971925 9.3470340807
3 0.3862088253 10.5092767300
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.848106366150105
@@ 2 2 -108.792183482599242
@@ 2 3 -108.749471849838457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2500 %
Double Excitation Contribution (+/-): 4.0838 % / 93.6662 %
||T1||/||T2|| : 0.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.129041 |
| 2 1 | 2 3 | 32 | | 0.046549 |
| 2 1 | 3 3 | 33 | | 0.041043 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.620602 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.654187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9130
Printed all single excitations greater than 0.030000
Printed all double excitations greater than 0.197737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1023 %
Double Excitation Contribution (+/-): 18.5603 % / 35.3375 %
||T1||/||T2|| : 0.9249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.664567 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.217229 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.420560 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.445101 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.269017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.135797
Printed all double excitations greater than 0.146830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9994 %
Double Excitation Contribution (+/-): 8.2656 % / 34.7349 %
||T1||/||T2|| : 1.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.736866 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | (-) 34789 | -0.250805 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.189649 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.249073 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.215400 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.349958 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | (-) 48717 | 0.212908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.150996
Printed all double excitations greater than 0.131150
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3290578226 8.9541188382
2 0.3659306844 9.9574804475
3 0.4181785676 11.3792176704
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.806622852514920
@@ 3 2 -108.769749990716221
@@ 3 3 -108.717502107552988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9644 %
Double Excitation Contribution : 86.0356 %
||T1||/||T2|| : 0.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.105566 |
| 7 5 | 1 2 | 97 | | -0.348203 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.192165 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.692851 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.526595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.074738
Printed all double excitations greater than 0.185511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0392 %
Double Excitation Contribution : 99.9608 %
||T1||/||T2|| : 0.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 56 | | -0.007200 |
| 1 3 | 7 1 | 60 | | 0.008013 |
| 3 1 | 5 3 | 35 | | -0.011186 |
| 4 2 | 1 1 | 46 | | -0.007198 |
| 4 2 | 2 1 | 47 | | -0.008013 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.468266 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.468257 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.468265 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.468264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.003960
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2418 %
Double Excitation Contribution : 93.7582 %
||T1||/||T2|| : 0.2580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.066114 |
| 3 1 | 1 3 | 31 | | -0.057606 |
| 7 5 | 1 2 | 97 | | 0.228122 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.345666 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.294516 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.796983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.049967
Printed all double excitations greater than 0.193658
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2875743084 7.8252949940
2 0.3434971924 9.3470340786
3 0.3862087564 10.5092748557
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.848106366749491
@@ 3 2 -108.792183482676705
@@ 3 3 -108.749471918717944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2500 %
Double Excitation Contribution (+/-): 4.0838 % / 93.6662 %
||T1||/||T2|| : 0.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.129041 |
| 3 1 | 2 3 | 32 | | 0.046549 |
| 3 1 | 3 3 | 33 | | 0.041043 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.620591 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.654198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9130
Printed all single excitations greater than 0.030000
Printed all double excitations greater than 0.197737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1023 %
Double Excitation Contribution (+/-): 18.5603 % / 35.3375 %
||T1||/||T2|| : 0.9249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.664567 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.445099 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.217231 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.420560 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.269019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.135797
Printed all double excitations greater than 0.146830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0015 %
Double Excitation Contribution (+/-): 8.2656 % / 34.7329 %
||T1||/||T2|| : 1.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.736880 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.215660 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.189906 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.250735 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.249076 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.212952 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.349690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.150999
Printed all double excitations greater than 0.131146
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2842020020 7.7335298692
2 0.3462863231 9.4229301834
3 0.3616357102 9.8406082540
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.851478673134466
@@ 4 2 -108.789394352061507
@@ 4 3 -108.774044964928564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0292 %
Double Excitation Contribution : 99.9708 %
||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 | 44 | | 0.011543 |
| 2 3 | 11 1 | 50 | | 0.003501 |
| 3 2 | 5 1 | 29 | | -0.011543 |
| 3 2 | 11 1 | 35 | | -0.003501 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.492092 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.492092 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.492092 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.492092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.003416
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9453 %
Double Excitation Contribution : 96.0547 %
||T1||/||T2|| : 0.2027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.127494 |
| 2 3 | 2 1 | 41 | | -0.045122 |
| 3 2 | 1 1 | 25 | | 0.127494 |
| 3 2 | 2 1 | 26 | | -0.045122 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.204280 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.470845 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.432431 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.470845 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.432431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.039726
Printed all double excitations greater than 0.196015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0325 %
Double Excitation Contribution : 99.9675 %
||T1||/||T2|| : 0.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.010300 |
| 2 3 | 5 1 | 44 | | -0.006087 |
| 3 2 | 1 1 | 25 | | 0.010300 |
| 3 2 | 5 1 | 29 | | -0.006087 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.470490 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.513917 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.470490 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.513917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.003603
Printed all double excitations greater than 0.199968
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201262793 5.9899407603
2 0.2811643890 7.6508722163
3 0.3737389757 10.1699548612
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.915554395836082
@@ 4 2 -108.854516286080894
@@ 4 3 -108.761941699447632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2329 %
Double Excitation Contribution (+/-): 0.0706 % / 99.6965 %
||T1||/||T2|| : 0.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.028969 |
| 2 3 | 5 1 | 44 | | 0.011168 |
| 3 2 | 1 1 | 25 | | -0.028969 |
| 3 2 | 5 1 | 29 | | 0.011168 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.486699 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484204 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.486699 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.484204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.009652
Printed all double excitations greater than 0.199767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8431 %
Double Excitation Contribution (+/-): 0.1581 % / 98.9988 %
||T1||/||T2|| : 0.0922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.060244 |
| 3 2 | 1 1 | 25 | | -0.060244 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.491411 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479123 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.491411 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.479123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.018364
Printed all double excitations greater than 0.199155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6624 %
Double Excitation Contribution (+/-): 10.1708 % / 81.1667 %
||T1||/||T2|| : 0.3080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.189317 |
| 2 3 | 2 1 | 41 | | 0.068277 |
| 3 2 | 1 1 | 25 | | 0.189317 |
| 3 2 | 2 1 | 26 | | -0.068277 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.261270 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394087 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.203039 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.404880 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.203039 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394087 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.404880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.058864
Printed all double excitations greater than 0.191141
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725168220 4.6944215274
2 0.2512109006 6.8357963338
3 0.5265029102 14.3268729758
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.963163853070853
@@ 5 2 -108.884469774523012
@@ 5 3 -108.609177764966020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3023 %
Double Excitation Contribution : 5.6977 %
||T1||/||T2|| : 4.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.680670 |
| 7 3 | 1 1 | 101 | | -0.680670 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.052119 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.090290 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.090290 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.052119 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.061937 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.061937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7251 %
Double Excitation Contribution : 5.2749 %
||T1||/||T2|| : 4.2376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.709269 |
| 6 2 | 1 1 | 85 | | -0.447112 |
| 7 3 | 1 1 | 101 | | -0.447112 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067241 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.055461 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.055461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.194654
Printed all double excitations greater than 0.045934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7338 %
Double Excitation Contribution : 7.2662 %
||T1||/||T2|| : 3.5724
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 | | 0.250831 |
| 5 1 | 1 3 | 57 | | 0.602825 |
| 5 1 | 2 3 | 58 | | 0.446577 |
| 6 2 | 1 1 | 85 | | 0.340387 |
| 7 3 | 1 1 | 101 | | 0.340387 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056173 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090907 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.072812 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.072812 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.078822 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.078822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192597
Printed all double excitations greater than 0.053912
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0032036670 0.0871762143
2 0.0863602475 2.3499818744
3 0.2280861334 6.2065394081
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.132477008095620
@@ 5 2 -109.049320427648851
@@ 5 3 -108.907594541749503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4345 %
Double Excitation Contribution (+/-): 0.1616 % / 0.4039 %
||T1||/||T2|| : 13.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.687725 |
| 7 3 | 1 1 | 101 | | 0.687725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | -0.003160 |
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004071 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003143 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003291 |
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | -0.003160 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007659 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.004847 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003366 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003557 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006585 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004514 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007659 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006585 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004847 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003366 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003557 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004514 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004071 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003143 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003291 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004423 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003129 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005330 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003706 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003408 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006051 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003387 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003129 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005330 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003408 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003387 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003994 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003715 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007333 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004423 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006485 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004717 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006051 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006451 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004503 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003706 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003216 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003216 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010377 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006039 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003452 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006654 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010377 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006654 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003255 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004698 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003747 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003178 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003385 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007614 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003424 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003255 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003188 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011159 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004270 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003135 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005957 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006412 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004340 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003396 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010566 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003140 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005115 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.004901 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006599 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003409 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010566 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005115 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004901 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003853 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010377 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006654 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010377 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006039 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003452 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006654 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004698 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003747 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003178 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003385 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007614 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003255 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003424 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003255 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003188 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010566 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005115 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004901 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005957 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006412 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004340 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004270 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003135 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003396 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006599 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003409 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.004901 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011159 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010566 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003140 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005115 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003853 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007333 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006485 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004717 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006451 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004503 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003994 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.003008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2759 %
Double Excitation Contribution (+/-): 0.0872 % / 0.6369 %
||T1||/||T2|| : 11.7090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.696481 |
| 7 3 | 1 1 | 101 | | 0.696481 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.021371 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.021371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0482 %
Double Excitation Contribution (+/-): 0.1486 % / 0.8033 %
||T1||/||T2|| : 10.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.942150 |
| 5 1 | 2 3 | 58 | | -0.252565 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.027060 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.027060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019512
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702559567 4.6329002525
2 0.2821261760 7.6770437696
3 0.5384912511 14.6530923286
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.965424718394544
@@ 6 2 -108.853554499162541
@@ 6 3 -108.597189423973305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6016 %
Double Excitation Contribution : 5.3984 %
||T1||/||T2|| : 4.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.961886 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062782 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.057540 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.103421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7330 %
Double Excitation Contribution : 4.2670 %
||T1||/||T2|| : 4.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.948631 |
| 5 2 | 2 1 | 50 | | -0.209902 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.043670 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.045366 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.8383 %
Double Excitation Contribution : 43.1617 %
||T1||/||T2|| : 1.1475
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 | 50 | | -0.190088 |
| 6 1 | 1 2 | 17 | | -0.707953 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.174610 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.467788 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.296277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.150782
Printed all double excitations greater than 0.131395
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1243188426 3.3828877915
2 0.2350257422 6.3953757689
3 0.5515842555 15.0093711008
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.011361832481569
@@ 6 2 -108.900654932967228
@@ 6 3 -108.584096419609935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8672 %
Double Excitation Contribution (+/-): 0.1340 % / 0.9988 %
||T1||/||T2|| : 9.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.974413 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033792 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.028291 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0319 %
Double Excitation Contribution (+/-): 0.1133 % / 0.8548 %
||T1||/||T2|| : 10.1140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.952817 |
| 5 2 | 2 1 | 50 | | -0.227447 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021644 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.020683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7550 %
Double Excitation Contribution (+/-): 0.1363 % / 9.1087 %
||T1||/||T2|| : 3.1332
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 | | -0.928843 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.065547 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.129967 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.071330 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.195456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060811
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702559567 4.6329002525
2 0.2821261760 7.6770437696
3 0.5384912511 14.6530923286
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.965424718394544
@@ 7 2 -108.853554499162541
@@ 7 3 -108.597189423973305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6016 %
Double Excitation Contribution : 5.3984 %
||T1||/||T2|| : 4.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.961886 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062782 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.103421 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.057540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7330 %
Double Excitation Contribution : 4.2670 %
||T1||/||T2|| : 4.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.948631 |
| 5 3 | 2 1 | 58 | | -0.209902 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.043670 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.045366 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.8383 %
Double Excitation Contribution : 43.1617 %
||T1||/||T2|| : 1.1475
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 | 58 | | -0.190088 |
| 7 1 | 1 2 | 17 | | -0.707953 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.467788 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.174610 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.296277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.150782
Printed all double excitations greater than 0.131395
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1243188426 3.3828877915
2 0.2350257422 6.3953757689
3 0.5515842555 15.0093711008
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.011361832481569
@@ 7 2 -108.900654932967228
@@ 7 3 -108.584096419609935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8672 %
Double Excitation Contribution (+/-): 0.1340 % / 0.9988 %
||T1||/||T2|| : 9.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.974413 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.028291 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024301 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0319 %
Double Excitation Contribution (+/-): 0.1133 % / 0.8548 %
||T1||/||T2|| : 10.1140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.952817 |
| 5 3 | 2 1 | 58 | | -0.227447 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021644 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.020683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7550 %
Double Excitation Contribution (+/-): 0.1363 % / 9.1087 %
||T1||/||T2|| : 3.1332
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 | | -0.928843 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.065547 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.129967 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.071330 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.195456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.190531
Printed all double excitations greater than 0.060811
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1484947122 4.0407466679
2 0.1725171839 4.6944313746
3 0.6764025860 18.4058506484
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.987185962880545
@@ 8 2 -108.963163491194010
@@ 8 3 -108.459278089115344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0894 %
Double Excitation Contribution : 3.9106 %
||T1||/||T2|| : 4.9569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.686627 |
| 7 2 | 1 1 | 25 | | -0.686627 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.044751 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.044751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3022 %
Double Excitation Contribution : 5.6978 %
||T1||/||T2|| : 4.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.680670 |
| 7 2 | 1 1 | 25 | | 0.680670 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.049950 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.049950 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061938 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061938 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.050600 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.050600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4725 %
Double Excitation Contribution : 19.5275 %
||T1||/||T2|| : 2.0300
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 | 42 | | 0.624597 |
| 7 2 | 2 1 | 26 | | 0.624589 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.170446 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.113734 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.113733 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.170447 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.170163 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.170164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.179413
Printed all double excitations greater than 0.088380
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0863603999 2.3499860232
2 0.1281024027 3.4858436970
3 0.6800487251 18.5050671402
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.049320275182893
@@ 8 2 -109.007578272457863
@@ 8 3 -108.455631950019622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2759 %
Double Excitation Contribution (+/-): 0.0872 % / 0.6369 %
||T1||/||T2|| : 11.7091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696480 |
| 7 2 | 1 1 | 25 | | 0.696480 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.008989 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006752 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005222 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.008989 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006752 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005222 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004318 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005882 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004143 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003539 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004318 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003539 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005882 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004143 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005516 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003625 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009493 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006531 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005325 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.016303 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008269 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008075 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.016303 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008269 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008075 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009493 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006531 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005325 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005516 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003625 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010717 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006738 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006173 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003553 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003613 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003751 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007038 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003677 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011427 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.004187 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006218 |
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003552 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003809 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003576 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005042 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003485 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010675 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005126 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004968 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003816 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006173 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003553 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010717 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006738 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003613 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003751 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007038 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003677 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010675 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.004187 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006218 |
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003552 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003809 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003485 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003576 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005126 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004968 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011427 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005042 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003816 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005267 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005185 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003671 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013028 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006521 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005890 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005647 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004256 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006996 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004719 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.003942 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003833 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005660 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003567 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003913 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006178 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003622 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005267 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005185 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003671 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003913 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006178 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003942 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005660 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013028 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006521 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005890 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005647 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003567 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006996 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003833 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004256 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004719 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.003404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8310 %
Double Excitation Contribution (+/-): 0.1012 % / 1.0678 %
||T1||/||T2|| : 9.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696378 |
| 7 2 | 1 1 | 25 | | -0.696378 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022723 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022723 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.030414 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.030414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6385 %
Double Excitation Contribution (+/-): 1.3452 % / 5.0163 %
||T1||/||T2|| : 3.8366
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 | 42 | | 0.671499 |
| 7 2 | 2 1 | 26 | | 0.671557 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.070960 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.098252 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.073321 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.098260 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.070956 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.073316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193534
Printed all double excitations greater than 0.050444
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.1356806751189907
Iter. 1: Coupled cluster CC3 energy : -109.2394009220675883
Iter. 2: Coupled cluster CC3 energy : -109.2006705024102189
Iter. 3: Coupled cluster CC3 energy : -109.2038863312941288
Iter. 4: Coupled cluster CC3 energy : -109.2068759877445814
Iter. 5: Coupled cluster CC3 energy : -109.2087438136248636
Iter. 6: Coupled cluster CC3 energy : -109.2101966093883192
Iter. 7: Coupled cluster CC3 energy : -109.2110150114546059
Iter. 8: Coupled cluster CC3 energy : -109.2111207050930801
Iter. 9: Coupled cluster CC3 energy : -109.2111432896834771
Iter. 10: Coupled cluster CC3 energy : -109.2111314785297651
Iter. 11: Coupled cluster CC3 energy : -109.2111407132962171
Iter. 12: Coupled cluster CC3 energy : -109.2111449801526817
Iter. 13: Coupled cluster CC3 energy : -109.2111504450136010
Iter. 14: Coupled cluster CC3 energy : -109.2111526751504869
Iter. 15: Coupled cluster CC3 energy : -109.2111531413465997
Iter. 16: Coupled cluster CC3 energy : -109.2111532880113032
Iter. 17: Coupled cluster CC3 energy : -109.2111532764760682
Iter. 18: Coupled cluster CC3 energy : -109.2111532750669056
CC3 energy converged to within 0.10D-07 is -109.211153275067
Final 2-norm of the CC vector function: 5.49027650D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5216260650
Total RSTAR energy: -109.1356806751
Total CC3 energy: -109.2111532751
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.346287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1506304783 4.0988638200
2 0.2272022172 6.1824868260
3 0.2766663112 7.5284732933
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.060522796721685
@@ 1 2 -108.983951057850803
@@ 1 3 -108.934486963819964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8291 %
Double Excitation Contribution : 99.1709 %
||T1||/||T2|| : 0.0914
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 | 82 | | 0.054507 |
| 2 2 | 2 1 | 83 | | -0.022751 |
| 2 2 | 3 1 | 84 | | -0.018283 |
| 3 3 | 1 1 | 97 | | 0.054507 |
| 3 3 | 2 1 | 98 | | -0.022751 |
| 3 3 | 3 1 | 99 | | -0.018283 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400135 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231613 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400135 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.018211
Printed all double excitations greater than 0.199169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0352 %
Double Excitation Contribution : 99.9648 %
||T1||/||T2|| : 0.0188
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 | 86 | | 0.012630 |
| 2 2 | 11 1 | 92 | | 0.004030 |
| 3 3 | 5 1 | 101 | | 0.012630 |
| 3 3 | 11 1 | 107 | | 0.004030 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282196 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564394 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282196 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282197 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564396 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.003754
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1003 %
Double Excitation Contribution : 97.8997 %
||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 | 82 | | -0.089774 |
| 2 2 | 2 1 | 83 | | 0.035922 |
| 2 2 | 3 1 | 84 | | 0.029184 |
| 3 3 | 1 1 | 97 | | 0.089774 |
| 3 3 | 2 1 | 98 | | -0.035922 |
| 3 3 | 3 1 | 99 | | -0.029184 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.200430 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.200430 |
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.543140 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.543140 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.198034 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.198034 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.274099 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.274097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.028985
Printed all double excitations greater than 0.197889
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= 0.276666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153286 4.171129
2 0.229659 6.249343
3 0.279716 7.611473
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= 0.279716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153185 4.168366
2 0.229554 6.246488
3 0.279588 7.607975
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= 0.279588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153189 4.168498
2 0.229559 6.246609
3 0.279593 7.608116
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 -108.931560156295603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8504 %
Double Excitation Contribution : 99.1496 %
||T1||/||T2|| : 0.0926
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 | 82 | | 0.055367 |
| 2 2 | 2 1 | 83 | | -0.023019 |
| 3 3 | 1 1 | 97 | | 0.055367 |
| 3 3 | 2 1 | 98 | | -0.023019 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400330 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231367 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400330 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.018443
Printed all double excitations greater than 0.199148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution : 99.9647 %
||T1||/||T2|| : 0.0188
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 | 86 | | 0.012645 |
| 2 2 | 11 1 | 92 | | 0.004031 |
| 3 3 | 5 1 | 101 | | 0.012645 |
| 3 3 | 11 1 | 107 | | 0.004031 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282188 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564378 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282188 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282189 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564379 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.003758
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2775 %
Double Excitation Contribution : 97.7225 %
||T1||/||T2|| : 0.1527
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 | 82 | | -0.093893 |
| 2 2 | 2 1 | 83 | | 0.037018 |
| 3 3 | 1 1 | 97 | | 0.093893 |
| 3 3 | 2 1 | 98 | | -0.037018 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.202014 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.202014 |
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.548363 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.548363 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.262228 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.262228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9170
Printed all single excitations greater than 0.030183
Printed all double excitations greater than 0.197709
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= 0.229559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155005 4.217894
2 0.231247 6.292539
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= 0.231247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154944 4.216232
2 0.231191 6.291016
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.979962687439880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8658 %
Double Excitation Contribution : 99.1342 %
||T1||/||T2|| : 0.0935
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 | 82 | | 0.055966 |
| 2 2 | 2 1 | 83 | | -0.023215 |
| 3 3 | 1 1 | 97 | | 0.055966 |
| 3 3 | 2 1 | 98 | | -0.023215 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400472 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231194 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400472 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.018609
Printed all double excitations greater than 0.199132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution : 99.9647 %
||T1||/||T2|| : 0.0188
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 | 86 | | 0.012653 |
| 2 2 | 11 1 | 92 | | 0.004032 |
| 3 3 | 5 1 | 101 | | 0.012653 |
| 3 3 | 11 1 | 107 | | 0.004032 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282183 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564367 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282183 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282183 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564368 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.003760
Printed all double excitations greater than 0.199965
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157600 4.288526
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157521 4.286357
Converged root to diff. 0.000080 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.053632565233244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8869 %
Double Excitation Contribution : 99.1131 %
||T1||/||T2|| : 0.0946
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 | 82 | | 0.056773 |
| 2 2 | 2 1 | 83 | | -0.023478 |
| 3 3 | 1 1 | 97 | | 0.056773 |
| 3 3 | 2 1 | 98 | | -0.023478 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400698 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.230952 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400698 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9280
Printed all single excitations greater than 0.018835
Printed all double excitations greater than 0.199111
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.509520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2826936119 7.6924844880
2 0.3227172694 8.7815836100
3 0.4764383069 12.9645458216
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.928459663133026
@@ 1 2 -108.888436005624300
@@ 1 3 -108.734714968158713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5929 %
Double Excitation Contribution (+/-): 0.6416 % / 95.7655 %
||T1||/||T2|| : 0.1930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.175858 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658343 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.037910
Printed all double excitations greater than 0.196374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8967 %
Double Excitation Contribution (+/-): 63.3377 % / 33.7656 %
||T1||/||T2|| : 0.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.035787 |
| 2 2 | 1 1 | 82 | | 0.045947 |
| 3 3 | 1 1 | 97 | | 0.045947 |
| 5 5 | 1 2 | 140 | | 0.139587 |
| 5 5 | 2 2 | 141 | | -0.036140 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.298135 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.385897 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.298135 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.385897 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.655475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.034039
Printed all double excitations greater than 0.197082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2807 %
Double Excitation Contribution (+/-): 2.7934 % / 4.9259 %
||T1||/||T2|| : 3.4575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.863695 |
| 5 5 | 1 2 | 140 | | 0.323304 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.063020 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.110643 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.063020 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.110643 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.118935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055567
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= 0.476438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149935 4.079933
2 0.284352 7.737599
3 0.324720 8.836083
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= 0.324720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156191 4.250164
2 0.291317 7.927131
3 0.320297 8.715722
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= 0.320297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156362 4.254825
2 0.291507 7.932299
3 0.320508 8.721457
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= 0.320508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156354 4.254603
2 0.291498 7.932059
3 0.320498 8.721200
Converged root to diff. 0.000009 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.890655065996597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2519 %
Double Excitation Contribution (+/-): 0.0635 % / 99.6846 %
||T1||/||T2|| : 0.0503
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 | 82 | | -0.030945 |
| 2 2 | 5 1 | 86 | | -0.010697 |
| 3 3 | 1 1 | 97 | | 0.030945 |
| 3 3 | 5 1 | 101 | | 0.010697 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.010038
Printed all double excitations greater than 0.199748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5793 %
Double Excitation Contribution (+/-): 0.5089 % / 95.9118 %
||T1||/||T2|| : 0.1927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.175136 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658693 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.037838
Printed all double excitations greater than 0.196388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8803 %
Double Excitation Contribution (+/-): 15.8007 % / 82.3189 %
||T1||/||T2|| : 0.1384
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 | 82 | | 0.083919 |
| 2 2 | 2 1 | 83 | | -0.035466 |
| 2 2 | 3 1 | 84 | | -0.029215 |
| 3 3 | 1 1 | 97 | | -0.083918 |
| 3 3 | 2 1 | 98 | | 0.035466 |
| 3 3 | 3 1 | 99 | | 0.029215 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.259637 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.212036 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.259648 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.212049 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | -0.836930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.027425
Printed all double excitations greater than 0.198111
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= 0.291498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157455 4.284559
2 0.292717 7.965224
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= 0.292717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157409 4.283306
2 0.292667 7.963870
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.918486443173336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2512 %
Double Excitation Contribution (+/-): 0.0635 % / 99.6853 %
||T1||/||T2|| : 0.0502
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 | 82 | | -0.030889 |
| 2 2 | 5 1 | 86 | | -0.010705 |
| 3 3 | 1 1 | 97 | | 0.030889 |
| 3 3 | 5 1 | 101 | | 0.010705 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.010025
Printed all double excitations greater than 0.199749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5742 %
Double Excitation Contribution (+/-): 0.4921 % / 95.9337 %
||T1||/||T2|| : 0.1925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.174956 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658740 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.037811
Printed all double excitations greater than 0.196393
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162223 4.414316
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162060 4.409883
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162066 4.410034
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.049087488360769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2487 %
Double Excitation Contribution (+/-): 0.0631 % / 99.6882 %
||T1||/||T2|| : 0.0499
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 | 82 | | -0.030673 |
| 2 2 | 5 1 | 86 | | -0.010724 |
| 3 3 | 1 1 | 97 | | 0.030673 |
| 3 3 | 5 1 | 101 | | 0.010724 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.009974
Printed all double excitations greater than 0.199751
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.418179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2412056595 6.5635398747
2 0.2854588040 7.7677291931
3 0.3323667258 9.0441586730
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.969947615550694
@@ 2 2 -108.925694471018204
@@ 2 3 -108.878786549314739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6036 %
Double Excitation Contribution : 94.3964 %
||T1||/||T2|| : 0.2436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.076147 |
| 6 5 | 1 2 | 97 | | -0.215105 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.718573 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.235685 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.559482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.047344
Printed all double excitations greater than 0.194316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0326 %
Double Excitation Contribution : 99.9674 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 48 | | 0.006400 |
| 1 2 | 7 1 | 52 | | -0.006518 |
| 2 1 | 5 3 | 35 | | -0.010975 |
| 4 3 | 1 1 | 73 | | -0.006400 |
| 4 3 | 2 1 | 74 | | -0.006518 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.484304 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.484304 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.484304 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.484304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.003610
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7620 %
Double Excitation Contribution : 99.2380 %
||T1||/||T2|| : 0.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.023073 |
| 2 1 | 1 3 | 31 | | -0.039292 |
| 2 1 | 2 3 | 32 | | 0.018784 |
| 6 5 | 1 2 | 97 | | 0.068223 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.434063 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820508 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.218790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.017459
Printed all double excitations greater than 0.199236
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= 0.332367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245728 6.686597
2 0.289774 7.885150
3 0.336806 9.164960
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= 0.336806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245506 6.680551
2 0.289559 7.879308
3 0.336586 9.158983
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= 0.336586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245518 6.680875
2 0.289570 7.879598
3 0.336597 9.159279
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.874555948415050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8527 %
Double Excitation Contribution : 94.1473 %
||T1||/||T2|| : 0.2493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.078403 |
| 6 5 | 1 2 | 97 | | -0.219823 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.718189 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.234260 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.558377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.048385
Printed all double excitations greater than 0.194059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0328 %
Double Excitation Contribution : 99.9672 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 48 | | 0.006437 |
| 1 2 | 7 1 | 52 | | -0.006576 |
| 2 1 | 5 3 | 35 | | -0.010983 |
| 4 3 | 1 1 | 73 | | -0.006437 |
| 4 3 | 2 1 | 74 | | -0.006576 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.483778 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.483778 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483778 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.483778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.003623
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8175 %
Double Excitation Contribution : 99.1825 %
||T1||/||T2|| : 0.0908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.024281 |
| 2 1 | 1 3 | 31 | | -0.040217 |
| 2 1 | 2 3 | 32 | | 0.018954 |
| 6 5 | 1 2 | 97 | | 0.071147 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.431074 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820828 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.221027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.018084
Printed all double excitations greater than 0.199181
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= 0.289570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247837 6.743985
2 0.291793 7.940086
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= 0.291793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247731 6.741113
2 0.291689 7.937274
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= 0.291689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247737 6.741257
2 0.291694 7.937405
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.919458995185423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9816 %
Double Excitation Contribution : 94.0184 %
||T1||/||T2|| : 0.2522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.079522 |
| 6 5 | 1 2 | 97 | | -0.222230 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.717978 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.233569 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.557787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.048915
Printed all double excitations greater than 0.193926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0330 %
Double Excitation Contribution : 99.9670 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 48 | | 0.006465 |
| 1 2 | 7 1 | 52 | | -0.006605 |
| 2 1 | 5 3 | 35 | | -0.010989 |
| 4 3 | 1 1 | 73 | | -0.006465 |
| 4 3 | 2 1 | 74 | | -0.006605 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.483516 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.483516 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483516 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.483516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.003632
Printed all double excitations greater than 0.199967
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249814 6.797789
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249719 6.795206
Converged root to diff. 0.000095 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.961434037063029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0984 %
Double Excitation Contribution : 93.9016 %
||T1||/||T2|| : 0.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.080522 |
| 6 5 | 1 2 | 97 | | -0.224387 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.717803 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.232950 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.557211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.049390
Printed all double excitations greater than 0.193806
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.386209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1955975947 5.3224813012
2 0.2550118943 6.9392266340
3 0.2740794868 7.4580822207
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.015555680321739
@@ 2 2 -108.956141380763867
@@ 2 3 -108.937073788217987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0524 %
Double Excitation Contribution (+/-): 2.7327 % / 95.2149 %
||T1||/||T2|| : 0.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.101946 |
| 2 1 | 2 3 | 32 | | 0.043344 |
| 2 1 | 3 3 | 33 | | 0.037314 |
| 6 5 | 1 2 | 97 | | -0.076059 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207251 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639530 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.656274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.028652
Printed all double excitations greater than 0.197937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6537 %
Double Excitation Contribution (+/-): 34.4210 % / 54.9253 %
||T1||/||T2|| : 0.3453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.317171 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.222484 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.573414 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.589678 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.346687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.065280
Printed all double excitations greater than 0.189046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1918 %
Double Excitation Contribution (+/-): 0.1412 % / 99.6670 %
||T1||/||T2|| : 0.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 48 | | 0.021837 |
| 1 2 | 7 1 | 52 | | -0.010479 |
| 1 2 | 9 1 | 54 | | 0.010099 |
| 2 1 | 5 3 | 35 | | 0.021606 |
| 4 3 | 1 1 | 73 | | -0.021836 |
| 4 3 | 2 1 | 74 | | -0.010479 |
| 4 3 | 3 1 | 75 | | -0.010098 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.487976 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.487979 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.487975 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.487977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.008759
Printed all double excitations greater than 0.199808
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= 0.274079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201327 5.478384
2 0.261657 7.120054
3 0.279832 7.614618
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= 0.279832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201048 5.470806
2 0.261343 7.111501
3 0.279552 7.607008
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= 0.279552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201062 5.471181
2 0.261355 7.111826
3 0.279566 7.607378
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.931587251954639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0147 %
Double Excitation Contribution (+/-): 2.7729 % / 95.2124 %
||T1||/||T2|| : 0.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.105090 |
| 2 1 | 2 3 | 32 | | 0.043672 |
| 2 1 | 3 3 | 33 | | 0.037711 |
| 6 5 | 1 2 | 97 | | -0.068306 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207053 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639520 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.655373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.028388
Printed all double excitations greater than 0.197975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3726 %
Double Excitation Contribution (+/-): 34.0652 % / 54.5622 %
||T1||/||T2|| : 0.3582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.327567 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.223468 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.570460 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.587210 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.345013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.067446
Printed all double excitations greater than 0.188284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1954 %
Double Excitation Contribution (+/-): 0.1407 % / 99.6639 %
||T1||/||T2|| : 0.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 48 | | 0.022176 |
| 1 2 | 7 1 | 52 | | -0.010521 |
| 1 2 | 9 1 | 54 | | 0.010146 |
| 2 1 | 5 3 | 35 | | 0.021644 |
| 4 3 | 1 1 | 73 | | -0.022176 |
| 4 3 | 2 1 | 74 | | -0.010521 |
| 4 3 | 3 1 | 75 | | -0.010146 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.487745 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.487745 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.487745 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.487745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.008840
Printed all double excitations greater than 0.199805
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= 0.261355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201937 5.494994
2 0.262361 7.139199
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= 0.262361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201889 5.493690
2 0.262312 7.137867
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.948841498215941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0124 %
Double Excitation Contribution (+/-): 2.7788 % / 95.2089 %
||T1||/||T2|| : 0.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.105602 |
| 2 1 | 2 3 | 32 | | 0.043727 |
| 2 1 | 3 3 | 33 | | 0.037777 |
| 6 5 | 1 2 | 97 | | -0.067225 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207050 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639505 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.655252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.028372
Printed all double excitations greater than 0.197977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4786 %
Double Excitation Contribution (+/-): 34.0129 % / 54.5086 %
||T1||/||T2|| : 0.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.329066 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.223561 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.570021 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.586866 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.344781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.067760
Printed all double excitations greater than 0.188172
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204693 5.569972
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204566 5.566528
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204572 5.566683
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.006581443151447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9995 %
Double Excitation Contribution (+/-): 2.7948 % / 95.2057 %
||T1||/||T2|| : 0.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.107032 |
| 2 1 | 2 3 | 32 | | 0.043884 |
| 2 1 | 3 3 | 33 | | 0.037963 |
| 6 5 | 1 2 | 97 | | -0.063568 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.206939 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639516 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.654777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.028280
Printed all double excitations greater than 0.197990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.418179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2412056590 6.5635398608
2 0.2854588037 7.7677291844
3 0.3323667253 9.0441586619
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.969947616061319
@@ 3 2 -108.925694471337707
@@ 3 3 -108.878786549725746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6036 %
Double Excitation Contribution : 94.3964 %
||T1||/||T2|| : 0.2436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.076147 |
| 7 5 | 1 2 | 97 | | -0.215105 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.235685 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.718573 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.559482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.047344
Printed all double excitations greater than 0.194316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0326 %
Double Excitation Contribution : 99.9674 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 56 | | -0.006400 |
| 1 3 | 7 1 | 60 | | 0.006518 |
| 3 1 | 5 3 | 35 | | -0.010975 |
| 4 2 | 1 1 | 46 | | -0.006400 |
| 4 2 | 2 1 | 47 | | -0.006518 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.484304 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.484304 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.484304 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.484304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.003610
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7620 %
Double Excitation Contribution : 99.2380 %
||T1||/||T2|| : 0.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.023073 |
| 3 1 | 1 3 | 31 | | -0.039292 |
| 3 1 | 2 3 | 32 | | 0.018784 |
| 7 5 | 1 2 | 97 | | 0.068223 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.434063 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.218790 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.017459
Printed all double excitations greater than 0.199236
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= 0.332367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245728 6.686597
2 0.289774 7.885150
3 0.336806 9.164960
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= 0.336806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245506 6.680551
2 0.289559 7.879308
3 0.336586 9.158983
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= 0.336586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245518 6.680875
2 0.289570 7.879598
3 0.336597 9.159279
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.874555948414965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8527 %
Double Excitation Contribution : 94.1473 %
||T1||/||T2|| : 0.2493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.078403 |
| 7 5 | 1 2 | 97 | | -0.219823 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.234260 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.718189 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.558377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.048385
Printed all double excitations greater than 0.194059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0328 %
Double Excitation Contribution : 99.9672 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 56 | | -0.006437 |
| 1 3 | 7 1 | 60 | | 0.006576 |
| 3 1 | 5 3 | 35 | | -0.010983 |
| 4 2 | 1 1 | 46 | | -0.006437 |
| 4 2 | 2 1 | 47 | | -0.006576 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.483778 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.483778 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483778 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.483778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.003623
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8175 %
Double Excitation Contribution : 99.1825 %
||T1||/||T2|| : 0.0908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.024281 |
| 3 1 | 1 3 | 31 | | -0.040217 |
| 3 1 | 2 3 | 32 | | 0.018954 |
| 7 5 | 1 2 | 97 | | 0.071147 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.431074 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.221027 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.018084
Printed all double excitations greater than 0.199181
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= 0.289570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247837 6.743985
2 0.291793 7.940086
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= 0.291793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247731 6.741113
2 0.291689 7.937274
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= 0.291689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247737 6.741257
2 0.291694 7.937405
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.919458995185323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9816 %
Double Excitation Contribution : 94.0184 %
||T1||/||T2|| : 0.2522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.079522 |
| 7 5 | 1 2 | 97 | | -0.222230 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.233569 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.717978 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.557787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.048915
Printed all double excitations greater than 0.193926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0330 %
Double Excitation Contribution : 99.9670 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 56 | | -0.006465 |
| 1 3 | 7 1 | 60 | | 0.006605 |
| 3 1 | 5 3 | 35 | | -0.010989 |
| 4 2 | 1 1 | 46 | | -0.006465 |
| 4 2 | 2 1 | 47 | | -0.006605 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.483516 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.483516 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483516 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.483516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.003632
Printed all double excitations greater than 0.199967
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249814 6.797789
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249719 6.795206
Converged root to diff. 0.000095 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.961434037063029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0984 %
Double Excitation Contribution : 93.9016 %
||T1||/||T2|| : 0.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.080522 |
| 7 5 | 1 2 | 97 | | -0.224387 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.232950 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.717803 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.557211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.049390
Printed all double excitations greater than 0.193806
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.386209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1955975569 5.3224802702
2 0.2550118789 6.9392262160
3 0.3125866160 8.5059145079
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.015555718210265
@@ 3 2 -108.956141396125929
@@ 3 3 -108.898566659027694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0524 %
Double Excitation Contribution (+/-): 2.7327 % / 95.2149 %
||T1||/||T2|| : 0.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.101945 |
| 3 1 | 2 3 | 32 | | 0.043343 |
| 3 1 | 3 3 | 33 | | 0.037314 |
| 7 5 | 1 2 | 97 | | -0.076059 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207251 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639530 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.656273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.028652
Printed all double excitations greater than 0.197937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6537 %
Double Excitation Contribution (+/-): 34.4210 % / 54.9253 %
||T1||/||T2|| : 0.3453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.317171 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.589677 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.222484 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.573414 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.346688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.065280
Printed all double excitations greater than 0.189046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9276 %
Double Excitation Contribution (+/-): 4.4305 % / 93.6420 %
||T1||/||T2|| : 0.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.046132 |
| 7 5 | 1 2 | 97 | | 0.124641 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.624855 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.600949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8771
Printed all single excitations greater than 0.027768
Printed all double excitations greater than 0.198063
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= 0.312587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199432 5.426832
2 0.259467 7.060444
3 0.315397 8.582392
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= 0.315397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199291 5.422979
2 0.259305 7.056046
3 0.315293 8.579549
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= 0.315293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199296 5.423122
2 0.259310 7.056193
3 0.315296 8.579651
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.895856899643533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0246 %
Double Excitation Contribution (+/-): 2.7606 % / 95.2148 %
||T1||/||T2|| : 0.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.104104 |
| 3 1 | 2 3 | 32 | | 0.043555 |
| 3 1 | 3 3 | 33 | | 0.037578 |
| 7 5 | 1 2 | 97 | | -0.070723 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207124 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639552 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.655667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.028458
Printed all double excitations greater than 0.197965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1347 %
Double Excitation Contribution (+/-): 34.1829 % / 54.6824 %
||T1||/||T2|| : 0.3540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.324159 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.588027 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.223179 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.571442 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.345580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.066737
Printed all double excitations greater than 0.188537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0581 %
Double Excitation Contribution (+/-): 4.4266 % / 93.5153 %
||T1||/||T2|| : 0.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.046162 |
| 7 5 | 1 2 | 97 | | 0.129933 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.625759 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.600966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8785
Printed all single excitations greater than 0.028692
Printed all double excitations greater than 0.197931
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= 0.259310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202034 5.497632
2 0.262474 7.142277
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= 0.262474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201883 5.493513
2 0.262302 7.137590
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= 0.262302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201891 5.493742
2 0.262316 7.137976
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.948837481675270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0107 %
Double Excitation Contribution (+/-): 2.7789 % / 95.2104 %
||T1||/||T2|| : 0.1432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.105566 |
| 3 1 | 2 3 | 32 | | 0.043720 |
| 3 1 | 3 3 | 33 | | 0.037771 |
| 7 5 | 1 2 | 97 | | -0.067168 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207022 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639514 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.655237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.028360
Printed all double excitations greater than 0.197979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4842 %
Double Excitation Contribution (+/-): 34.0099 % / 54.5059 %
||T1||/||T2|| : 0.3602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.329153 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.586826 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.223585 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.569996 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.344776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.067777
Printed all double excitations greater than 0.188166
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204693 5.569970
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204566 5.566528
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204572 5.566683
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.006581421626251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9995 %
Double Excitation Contribution (+/-): 2.7949 % / 95.2056 %
||T1||/||T2|| : 0.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.107033 |
| 3 1 | 2 3 | 32 | | 0.043884 |
| 3 1 | 3 3 | 33 | | 0.037963 |
| 7 5 | 1 2 | 97 | | -0.063570 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.206940 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639516 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.654776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.028281
Printed all double excitations greater than 0.197990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.361636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2266416053 6.1672317989
2 0.2759633527 7.5093448187
3 0.2906096700 7.9078913854
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.984511669798948
@@ 4 2 -108.935189922347533
@@ 4 3 -108.920543605071487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0267 %
Double Excitation Contribution : 99.9733 %
||T1||/||T2|| : 0.0163
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 | 44 | | 0.010995 |
| 2 3 | 11 1 | 50 | | 0.003509 |
| 3 2 | 5 1 | 29 | | -0.010995 |
| 3 2 | 11 1 | 35 | | -0.003509 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491470 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491470 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491470 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.003268
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1261 %
Double Excitation Contribution : 98.8739 %
||T1||/||T2|| : 0.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.065659 |
| 2 3 | 2 1 | 41 | | -0.026378 |
| 2 3 | 3 1 | 42 | | -0.021439 |
| 3 2 | 1 1 | 25 | | 0.065659 |
| 3 2 | 2 1 | 26 | | -0.026378 |
| 3 2 | 3 1 | 27 | | -0.021439 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.293726 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.605291 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.605291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9110
Printed all single excitations greater than 0.021223
Printed all double excitations greater than 0.198871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6824 %
Double Excitation Contribution : 99.3176 %
||T1||/||T2|| : 0.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.052699 |
| 2 3 | 2 1 | 41 | | -0.018971 |
| 3 2 | 1 1 | 25 | | 0.052699 |
| 3 2 | 2 1 | 26 | | -0.018971 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.640702 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.243633 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.640702 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.243633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.016521
Printed all double excitations greater than 0.199316
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= 0.290610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229178 6.236257
2 0.279125 7.595382
3 0.293407 7.984018
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= 0.293407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229081 6.233599
2 0.279006 7.592149
3 0.293299 7.981082
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= 0.293299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229084 6.233702
2 0.279011 7.592273
3 0.293304 7.981195
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.917849738219132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||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 | 44 | | 0.011009 |
| 2 3 | 11 1 | 50 | | 0.003510 |
| 3 2 | 5 1 | 29 | | -0.011009 |
| 3 2 | 11 1 | 35 | | -0.003510 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491458 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491458 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491458 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.003272
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2269 %
Double Excitation Contribution : 98.7731 %
||T1||/||T2|| : 0.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.068857 |
| 2 3 | 2 1 | 41 | | -0.027222 |
| 3 2 | 1 1 | 25 | | 0.068857 |
| 3 2 | 2 1 | 26 | | -0.027222 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.290074 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.208755 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.601077 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.208755 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.601077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.022153
Printed all double excitations greater than 0.198769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6674 %
Double Excitation Contribution : 99.3326 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.052212 |
| 2 3 | 2 1 | 41 | | -0.018609 |
| 3 2 | 1 1 | 25 | | 0.052212 |
| 3 2 | 2 1 | 26 | | -0.018609 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.636570 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.256131 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.636570 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.256131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.016339
Printed all double excitations greater than 0.199332
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= 0.279011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229579 6.247156
2 0.279615 7.608698
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= 0.279615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229558 6.246588
2 0.279589 7.608011
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.931564021505906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||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 | 44 | | 0.011007 |
| 2 3 | 11 1 | 50 | | 0.003510 |
| 3 2 | 5 1 | 29 | | -0.011007 |
| 3 2 | 11 1 | 35 | | -0.003510 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491456 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491456 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491456 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.003271
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2468 %
Double Excitation Contribution : 98.7532 %
||T1||/||T2|| : 0.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.069470 |
| 2 3 | 2 1 | 41 | | -0.027389 |
| 3 2 | 1 1 | 25 | | 0.069470 |
| 3 2 | 2 1 | 26 | | -0.027389 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.289461 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.211425 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.600131 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.211425 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.600131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.022332
Printed all double excitations greater than 0.198749
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231247 6.292544
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231191 6.291015
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.979962731842079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||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 | 44 | | 0.011018 |
| 2 3 | 11 1 | 50 | | 0.003511 |
| 3 2 | 5 1 | 29 | | -0.011018 |
| 3 2 | 11 1 | 35 | | -0.003511 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491448 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491448 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491448 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.003274
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.373739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1542602039 4.1976336755
2 0.2065558572 5.6206707909
3 0.3086745918 8.3994629131
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.056893071210155
@@ 4 2 -109.004597417871949
@@ 4 3 -108.902478683276343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2530 %
Double Excitation Contribution (+/-): 0.0637 % / 99.6833 %
||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 | 40 | | -0.031044 |
| 2 3 | 5 1 | 44 | | 0.010689 |
| 3 2 | 1 1 | 25 | | -0.031044 |
| 3 2 | 5 1 | 29 | | 0.010689 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479170 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487298 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479170 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.010060
Printed all double excitations greater than 0.199747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7428 %
Double Excitation Contribution (+/-): 0.2095 % / 99.0477 %
||T1||/||T2|| : 0.0865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.056909 |
| 3 2 | 1 1 | 25 | | -0.056909 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.458169 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.502055 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.458169 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.502055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.017237
Printed all double excitations greater than 0.199256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7600 %
Double Excitation Contribution (+/-): 11.3712 % / 85.8688 %
||T1||/||T2|| : 0.1685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.102891 |
| 2 3 | 2 1 | 41 | | 0.043783 |
| 3 2 | 1 1 | 25 | | 0.102891 |
| 3 2 | 2 1 | 26 | | -0.043783 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.371049 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.424177 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.217968 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.349244 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.217968 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.424177 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.349244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.033227
Printed all double excitations greater than 0.197221
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= 0.308675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156805 4.266877
2 0.209490 5.700514
3 0.311612 8.479405
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= 0.311612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156692 4.263811
2 0.209361 5.697014
3 0.311485 8.475931
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= 0.311485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156697 4.263945
2 0.209367 5.697166
3 0.311490 8.476071
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 -108.899663377488082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2513 %
Double Excitation Contribution (+/-): 0.0635 % / 99.6852 %
||T1||/||T2|| : 0.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.030903 |
| 2 3 | 5 1 | 44 | | 0.010696 |
| 3 2 | 1 1 | 25 | | -0.030903 |
| 3 2 | 5 1 | 29 | | 0.010696 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479309 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487163 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479309 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.010027
Printed all double excitations greater than 0.199749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7399 %
Double Excitation Contribution (+/-): 0.2042 % / 99.0559 %
||T1||/||T2|| : 0.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.056762 |
| 3 2 | 1 1 | 25 | | -0.056762 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.459488 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.501119 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.459488 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.501119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.017203
Printed all double excitations greater than 0.199259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9528 %
Double Excitation Contribution (+/-): 11.3610 % / 85.6862 %
||T1||/||T2|| : 0.1744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.106956 |
| 2 3 | 2 1 | 41 | | 0.044597 |
| 3 2 | 1 1 | 25 | | 0.106956 |
| 3 2 | 2 1 | 26 | | -0.044597 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.365683 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.423130 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.217792 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.352003 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.217792 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.423130 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.352003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.034367
Printed all double excitations greater than 0.197025
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= 0.209367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160435 4.365648
2 0.213647 5.813637
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= 0.213647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160284 4.361548
2 0.213475 5.808949
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= 0.213475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160290 4.361715
2 0.213482 5.809137
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.997671417514624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2496 %
Double Excitation Contribution (+/-): 0.0632 % / 99.6872 %
||T1||/||T2|| : 0.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.030749 |
| 2 3 | 5 1 | 44 | | 0.010716 |
| 3 2 | 1 1 | 25 | | -0.030749 |
| 3 2 | 5 1 | 29 | | 0.010716 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479617 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486865 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479617 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.009992
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7374 %
Double Excitation Contribution (+/-): 0.1969 % / 99.0658 %
||T1||/||T2|| : 0.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.056615 |
| 3 2 | 1 1 | 25 | | -0.056615 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.461401 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499747 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.461401 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.017174
Printed all double excitations greater than 0.199261
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162127 4.411690
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162064 4.409987
Converged root to diff. 0.000063 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.049089219166135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2488 %
Double Excitation Contribution (+/-): 0.0631 % / 99.6880 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.030680 |
| 2 3 | 5 1 | 44 | | 0.010728 |
| 3 2 | 1 1 | 25 | | -0.030680 |
| 3 2 | 5 1 | 29 | | 0.010728 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479686 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486793 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479686 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.009976
Printed all double excitations greater than 0.199751
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.526503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0247097210 0.6723857110
2 0.0923786916 2.5137520688
3 0.3438301018 9.3560930022
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.186443554097195
@@ 5 2 -109.118774583508710
@@ 5 3 -108.867323173295816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5331 %
Double Excitation Contribution : 3.4669 %
||T1||/||T2|| : 5.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.675953 |
| 7 3 | 1 1 | 101 | | -0.675953 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.038309 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | -0.038309 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059031 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.037239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6039 %
Double Excitation Contribution : 3.3961 %
||T1||/||T2|| : 5.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.693535 |
| 7 3 | 1 1 | 101 | | -0.693535 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073094 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8055 %
Double Excitation Contribution : 7.1945 %
||T1||/||T2|| : 3.5916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.927860 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.053833 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.100099 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.053967 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.059632 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.059632 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.064348 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.064348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.192671
Printed all double excitations greater than 0.053645
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= 0.343830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101119 2.751581
2 0.115365 3.139234
3 0.367597 10.002823
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= 0.367597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093525 2.544956
2 0.112870 3.071342
3 0.364725 9.924661
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= 0.364725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094472 2.570725
2 0.113179 3.079746
3 0.365074 9.934179
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= 0.365074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094367 2.567869
2 0.113142 3.078763
3 0.365037 9.933150
Converged root to diff. 0.000038 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.846116731597931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6255 %
Double Excitation Contribution : 3.3745 %
||T1||/||T2|| : 5.3511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.277440 |
| 6 2 | 1 1 | 85 | | -0.656636 |
| 7 3 | 1 1 | 101 | | -0.656636 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060721 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4232 %
Double Excitation Contribution : 3.5768 %
||T1||/||T2|| : 5.1921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692539 |
| 7 3 | 1 1 | 101 | | -0.692539 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072880 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6027 %
Double Excitation Contribution : 7.3973 %
||T1||/||T2|| : 3.5381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.906372 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103304 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.054703 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.056037 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.058675 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.056037 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.058675 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068517 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.192461
Printed all double excitations greater than 0.054396
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= 0.113142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134596 3.662536
2 0.153503 4.177042
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= 0.153503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131760 3.585375
2 0.146474 3.985755
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= 0.146474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132268 3.599193
2 0.147748 4.020429
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= 0.147748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132177 3.596713
2 0.147519 4.014194
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= 0.147519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132193 3.597145
2 0.147555 4.015172
Converged root to diff. -0.000036 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.063598406863861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1991 %
Double Excitation Contribution : 3.8009 %
||T1||/||T2|| : 5.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691349 |
| 7 3 | 1 1 | 101 | | -0.691349 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072382 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4733 %
Double Excitation Contribution : 3.5267 %
||T1||/||T2|| : 5.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.389268 |
| 6 2 | 1 1 | 85 | | -0.625503 |
| 7 3 | 1 1 | 101 | | -0.625503 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060445 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037559
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133281 3.626749
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133207 3.624748
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.077946229154250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1848 %
Double Excitation Contribution : 3.8152 %
||T1||/||T2|| : 5.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691274 |
| 7 3 | 1 1 | 101 | | -0.691274 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072345 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039065
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.228086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0182820510 0.4974799134
2 0.0690188461 1.8780983380
3 0.2161443750 5.8815876336
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.192871224084485
@@ 5 2 -109.142134429003477
@@ 5 3 -108.995008900044553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3418 %
Double Excitation Contribution (+/-): 0.1509 % / 0.5074 %
||T1||/||T2|| : 12.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692203 |
| 7 3 | 1 1 | 101 | | 0.692203 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004045 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003731 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007702 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005049 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003412 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003548 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006711 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004275 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007702 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006711 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005049 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003412 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003548 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004275 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004045 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003731 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004087 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009651 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003871 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005820 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003473 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003347 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005556 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003705 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011124 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003656 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005820 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003473 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003347 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005556 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003656 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004616 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004310 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009651 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003829 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003871 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011124 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004087 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006704 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005017 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003705 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003295 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011569 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006569 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003646 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006970 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011569 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006970 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003567 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004865 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003819 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003710 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003385 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003624 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008113 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003990 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003262 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003567 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003329 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013963 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003426 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004385 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003280 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005458 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006503 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004192 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003531 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011692 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003245 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005399 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005095 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006947 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003668 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011692 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005399 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005095 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004177 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011569 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006970 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003295 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011569 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006569 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003646 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006970 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004865 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003819 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003710 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003385 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003624 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008113 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003567 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003990 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003262 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003567 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003329 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011692 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005399 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005095 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005458 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006503 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004192 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004385 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003280 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003531 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006947 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003668 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005095 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013963 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003426 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011692 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003245 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005399 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004177 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003829 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006704 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005017 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004616 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3685 %
Double Excitation Contribution (+/-): 0.1039 % / 0.5276 %
||T1||/||T2|| : 12.5442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.699994 |
| 7 3 | 1 1 | 101 | | 0.699994 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003515 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006834 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005264 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003694 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005790 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003951 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006834 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005790 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005264 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003694 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003951 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003515 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003488 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005830 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006618 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004660 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005604 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009544 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006437 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003475 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004827 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005717 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005273 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009259 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003631 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005604 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003475 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004827 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003631 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005717 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005273 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005763 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005830 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003319 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006618 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004660 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009259 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003488 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009544 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006437 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003297 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011407 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006428 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003602 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006880 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003679 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003499 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003795 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003347 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007107 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003801 |
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003259 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006610 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012877 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005313 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003623 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011415 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005293 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005035 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003520 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004025 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003297 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011407 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006428 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003602 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006880 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003679 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003499 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003795 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003347 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007107 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 |
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003259 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003520 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005313 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003623 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005035 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006610 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012877 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011415 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005293 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004025 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005697 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003802 |
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003192 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008647 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005689 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005476 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006152 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005697 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003802 |
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003192 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005763 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008647 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003319 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005689 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005476 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.003179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0184 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8351 %
||T1||/||T2|| : 10.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.949900 |
| 5 1 | 2 3 | 58 | | -0.227104 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025466 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019815
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= 0.216144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018349 0.499300
2 0.069648 1.895221
3 0.216459 5.890142
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= 0.216459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018348 0.499264
2 0.069632 1.894790
3 0.216451 5.889926
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.994702468199748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3421 %
Double Excitation Contribution (+/-): 0.1507 % / 0.5072 %
||T1||/||T2|| : 12.2878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692151 |
| 7 3 | 1 1 | 101 | | 0.692151 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004049 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003732 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007713 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005050 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003416 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003548 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006722 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004281 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007713 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006722 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005050 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003416 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003548 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004281 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004049 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003732 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004082 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009639 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003865 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005804 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003469 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003345 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005557 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003707 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011114 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003654 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005804 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003469 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003345 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005557 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003654 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004610 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004306 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009639 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003826 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003865 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011114 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004082 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006695 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005012 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003707 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003291 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011566 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006568 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003646 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006969 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011566 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006969 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003568 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004869 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003821 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003710 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003384 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003623 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008114 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003988 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003258 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003568 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003331 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013966 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003426 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004385 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003279 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005455 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006499 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004188 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003529 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011689 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005398 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005095 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006944 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003667 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011689 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005398 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005095 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004177 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011566 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006969 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003291 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011566 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006568 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003646 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006969 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004869 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003821 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003710 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003384 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003623 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008114 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003568 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003988 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003258 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003568 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003331 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011689 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005398 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005095 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005455 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006499 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004188 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004385 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003279 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003529 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006944 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003667 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005095 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013966 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003426 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011689 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005398 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004177 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003826 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006695 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005012 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004610 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3681 %
Double Excitation Contribution (+/-): 0.1037 % / 0.5281 %
||T1||/||T2|| : 12.5403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.699974 |
| 7 3 | 1 1 | 101 | | 0.699974 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003519 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006856 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005270 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003698 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005803 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003963 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006856 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005803 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005270 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003698 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003963 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003519 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003482 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005945 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006687 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004718 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005570 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009548 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006437 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003473 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004828 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005715 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005271 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009244 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003630 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005570 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003473 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004828 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003630 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005715 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005271 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005736 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005945 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003310 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006687 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004718 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009244 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003482 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009548 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006437 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003297 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011406 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006429 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003603 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006880 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003680 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003496 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003795 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003347 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007109 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003804 |
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003260 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006570 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012870 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005321 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003627 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003463 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011414 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005293 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005036 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003521 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004027 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003297 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011406 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006429 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003603 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006880 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003680 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003496 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003795 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003347 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007109 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003804 |
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003260 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003521 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005321 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003627 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003463 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005036 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006570 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012870 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011414 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005293 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004027 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005698 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003802 |
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003193 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008643 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005689 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005476 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006153 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005698 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003802 |
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003193 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005736 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008643 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003310 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005689 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005476 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0183 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8353 %
||T1||/||T2|| : 10.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.949830 |
| 5 1 | 2 3 | 58 | | -0.227211 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025483 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019816
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= 0.069632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019104 0.519856
2 0.076403 2.079032
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= 0.076403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019063 0.518741
2 0.076133 2.071672
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= 0.076133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019064 0.518769
2 0.076143 2.071967
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.135009873374131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3463 %
Double Excitation Contribution (+/-): 0.1493 % / 0.5044 %
||T1||/||T2|| : 12.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691555 |
| 7 3 | 1 1 | 101 | | 0.691555 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004097 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003741 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007838 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005067 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003442 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003551 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006794 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004333 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007838 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006794 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005067 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003442 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003551 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004333 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004097 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003741 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004045 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009576 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003828 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005542 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003402 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003323 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005572 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003726 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011054 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003630 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005542 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003402 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003323 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005572 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003630 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004565 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004279 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009576 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003793 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003828 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011054 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004045 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006590 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004956 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003726 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003256 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011518 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006546 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003637 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006957 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011518 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006957 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003580 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004900 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003842 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003689 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003347 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003607 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008125 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003957 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003580 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003341 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013834 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003399 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004366 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003254 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005396 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006455 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004163 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003523 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011647 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003239 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005388 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005088 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006915 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003658 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011647 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005388 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005088 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004173 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011518 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006957 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003256 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011518 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006546 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003637 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006957 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004900 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003842 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003689 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003347 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003607 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008125 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003580 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003957 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003580 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003341 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011647 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005388 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005088 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005396 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006455 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004163 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004366 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003254 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003523 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006915 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003658 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005088 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013834 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003399 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011647 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003239 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005388 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004173 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003793 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006590 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004956 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004565 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3637 %
Double Excitation Contribution (+/-): 0.1014 % / 0.5349 %
||T1||/||T2|| : 12.4961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.699750 |
| 7 3 | 1 1 | 101 | | 0.699750 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003576 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007087 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005339 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003742 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005932 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004090 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007087 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005932 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005339 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003742 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004090 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003576 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003427 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007135 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007386 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005288 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005145 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009593 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006433 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003461 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004835 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005710 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005253 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009135 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003611 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005145 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003461 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004835 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003611 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005710 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005253 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005412 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007135 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003204 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007386 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005288 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009135 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003427 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009593 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006433 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003298 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011388 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006432 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003608 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006883 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003684 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003456 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003803 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003345 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007125 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003825 |
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003268 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006113 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012888 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005392 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003668 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003466 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011392 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005291 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005039 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003526 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004035 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003298 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011388 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006432 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003608 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006883 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003684 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003456 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003803 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003345 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007125 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003825 |
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003268 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003526 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005392 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003668 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003466 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005039 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006113 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012888 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011392 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005291 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004035 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005698 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003805 |
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003201 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008614 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005681 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005471 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006150 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005698 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003805 |
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003201 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005412 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008614 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003204 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005681 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005471 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003191
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.019064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019332 0.526064
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.019332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019332 0.526037
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.191821763823640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.1487 % / 0.5034 %
||T1||/||T2|| : 12.3426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691355 |
| 7 3 | 1 1 | 101 | | 0.691355 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004113 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003740 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007880 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005075 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003451 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003553 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006818 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004351 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007880 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006818 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005075 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003451 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003553 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004351 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004113 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003740 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004032 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009551 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003814 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005450 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003378 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003315 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005577 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003732 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011030 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003620 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005450 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003378 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003315 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005577 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003620 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004548 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004269 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009551 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003781 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003814 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011030 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004032 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006552 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004936 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003732 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003243 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011502 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006538 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003634 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006953 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011502 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006953 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003582 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004908 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003847 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003682 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003333 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003602 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008128 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003946 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003582 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003343 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013785 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003389 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004355 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003246 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005373 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006440 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004154 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003519 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011632 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003237 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005385 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005086 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006905 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003655 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011632 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005385 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005086 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004171 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011502 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006953 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003243 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011502 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006538 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003634 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006953 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004908 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003847 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003682 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003333 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003602 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008128 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003582 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003946 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003582 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003343 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011632 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005385 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005086 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005373 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006440 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004154 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004355 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003246 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003519 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006905 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003655 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005086 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013785 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003389 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011632 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003237 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005385 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004171 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003781 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006552 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004936 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004548 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003230
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.538491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1213356305 3.3017104588
2 0.2297211324 6.2510299947
3 0.4692934012 12.7701230463
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.089817644608786
@@ 6 2 -108.981432142675118
@@ 6 3 -108.741859873903550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0224 %
Double Excitation Contribution : 3.9776 %
||T1||/||T2|| : 4.9133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.974853 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061722 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.071965 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.040114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195982
Printed all double excitations greater than 0.039888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2705 %
Double Excitation Contribution : 3.7295 %
||T1||/||T2|| : 5.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962947 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054059 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054645 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.045542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1784 %
Double Excitation Contribution : 64.8216 %
||T1||/||T2|| : 0.7367
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 | | -0.569777 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.249457 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.596453 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.368575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.118623
Printed all double excitations greater than 0.161024
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= 0.469293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127906 3.480489
2 0.235875 6.418487
3 0.473721 12.890600
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= 0.473721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127520 3.469993
2 0.235508 6.408486
3 0.473453 12.883308
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= 0.473453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127542 3.470595
2 0.235529 6.409060
3 0.473472 12.883841
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.737680817598815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8759 %
Double Excitation Contribution : 4.1241 %
||T1||/||T2|| : 4.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.973969 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062606 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076357 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.041377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2432 %
Double Excitation Contribution : 3.7568 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962358 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.053732 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054830 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.045133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1878 %
Double Excitation Contribution : 63.8122 %
||T1||/||T2|| : 0.7531
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 | | -0.577528 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.244363 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.591230 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.368426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.120313
Printed all double excitations greater than 0.159765
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= 0.235529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143658 3.909134
2 0.251381 6.840414
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= 0.251381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142808 3.886005
2 0.250521 6.817010
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= 0.250521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142855 3.887281
2 0.250565 6.818233
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.960587814076348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4987 %
Double Excitation Contribution : 4.5013 %
||T1||/||T2|| : 4.6061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.971611 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064531 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044887 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.086566 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.044525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1689 %
Double Excitation Contribution : 3.8311 %
||T1||/||T2|| : 5.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.960717 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052737 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054981 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.043956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039146
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148172 4.031962
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147930 4.025392
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147941 4.025677
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.063212363778376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3742 %
Double Excitation Contribution : 4.6258 %
||T1||/||T2|| : 4.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.970793 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065060 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.046859 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089682 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.045551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043015
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.551584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0876195028 2.3842479549
2 0.1962005349 5.3388881367
3 0.4870388019 13.2529999626
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.123533772270292
@@ 6 2 -109.014952740190495
@@ 6 3 -108.724114473206456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9856 %
Double Excitation Contribution (+/-): 0.1917 % / 0.8227 %
||T1||/||T2|| : 9.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.983164 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025681 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.026183 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.020592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.1301 % / 0.8089 %
||T1||/||T2|| : 10.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.966589 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027622 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.026000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9744 %
Double Excitation Contribution (+/-): 8.5055 % / 72.5201 %
||T1||/||T2|| : 0.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.148216 |
| 5 2 | 2 1 | 50 | | -0.106469 |
| 6 1 | 1 2 | 17 | | -0.374054 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.610866 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.238229 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.509872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.087119
Printed all double excitations greater than 0.180028
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= 0.487039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092801 2.525232
2 0.200989 5.469182
3 0.492195 13.393307
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= 0.492195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092419 2.514845
2 0.200635 5.459554
3 0.491809 13.382797
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= 0.491809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092447 2.515602
2 0.200661 5.460252
3 0.491841 13.383668
Converged root to diff. -0.000032 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.719312505252219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.1878 % / 0.8387 %
||T1||/||T2|| : 9.8193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.982850 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025338 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027282 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.021251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0608 %
Double Excitation Contribution (+/-): 0.1285 % / 0.8107 %
||T1||/||T2|| : 10.2700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027446 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.025850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3912 %
Double Excitation Contribution (+/-): 7.8161 % / 69.7927 %
||T1||/||T2|| : 0.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.150190 |
| 5 2 | 2 1 | 50 | | -0.109108 |
| 6 1 | 1 2 | 17 | | -0.417050 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.590195 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.228159 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.511834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.094639
Printed all double excitations greater than 0.176192
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= 0.200661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108389 2.949411
2 0.216124 5.881032
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= 0.216124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107749 2.931997
2 0.215485 5.863637
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= 0.215485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107775 2.932707
2 0.215510 5.864332
Converged root to diff. -0.000026 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.995643025466393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9345 %
Double Excitation Contribution (+/-): 0.1754 % / 0.8901 %
||T1||/||T2|| : 9.6362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.981744 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024119 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.030425 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0605 %
Double Excitation Contribution (+/-): 0.1237 % / 0.8158 %
||T1||/||T2|| : 10.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.964393 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026739 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.019461 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.025231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019386
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111879 3.044383
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111738 3.040554
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111743 3.040685
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.099410139396795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9253 %
Double Excitation Contribution (+/-): 0.1720 % / 0.9027 %
||T1||/||T2|| : 9.5940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.981422 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023766 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031121 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.538491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1213356305 3.3017104588
2 0.2297211324 6.2510299947
3 0.4692934012 12.7701230463
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.089817644608786
@@ 7 2 -108.981432142675118
@@ 7 3 -108.741859873903550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0224 %
Double Excitation Contribution : 3.9776 %
||T1||/||T2|| : 4.9133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.974853 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061722 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.071965 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.040114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195982
Printed all double excitations greater than 0.039888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2705 %
Double Excitation Contribution : 3.7295 %
||T1||/||T2|| : 5.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962947 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054059 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054645 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.045542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1784 %
Double Excitation Contribution : 64.8216 %
||T1||/||T2|| : 0.7367
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 | | -0.569777 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.596453 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.249457 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.368575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.118623
Printed all double excitations greater than 0.161024
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= 0.469293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127906 3.480489
2 0.235875 6.418487
3 0.473721 12.890600
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= 0.473721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127520 3.469993
2 0.235508 6.408486
3 0.473453 12.883308
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= 0.473453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127542 3.470595
2 0.235529 6.409060
3 0.473472 12.883841
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.737680817598815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8759 %
Double Excitation Contribution : 4.1241 %
||T1||/||T2|| : 4.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.973969 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062606 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076357 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.041377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2432 %
Double Excitation Contribution : 3.7568 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962358 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.053732 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054830 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.045133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1878 %
Double Excitation Contribution : 63.8122 %
||T1||/||T2|| : 0.7531
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 | | -0.577528 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.591230 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.244363 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.368426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.120313
Printed all double excitations greater than 0.159765
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= 0.235529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143658 3.909134
2 0.251381 6.840414
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= 0.251381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142808 3.886005
2 0.250521 6.817010
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= 0.250521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142855 3.887281
2 0.250565 6.818233
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.960587814076348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4987 %
Double Excitation Contribution : 4.5013 %
||T1||/||T2|| : 4.6061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.971611 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064531 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.086566 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044887 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1689 %
Double Excitation Contribution : 3.8311 %
||T1||/||T2|| : 5.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.960717 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052737 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054981 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.043956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039146
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148172 4.031962
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147930 4.025392
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147941 4.025677
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.063212363778391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3742 %
Double Excitation Contribution : 4.6258 %
||T1||/||T2|| : 4.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.970793 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065060 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089682 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.046859 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.045551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043015
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.551584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0876195028 2.3842479549
2 0.1962005349 5.3388881367
3 0.4870388019 13.2529999626
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.123533772270292
@@ 7 2 -109.014952740190495
@@ 7 3 -108.724114473206456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9856 %
Double Excitation Contribution (+/-): 0.1917 % / 0.8227 %
||T1||/||T2|| : 9.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.983164 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025681 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.020592 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.026183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.1301 % / 0.8089 %
||T1||/||T2|| : 10.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.966589 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027622 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.026000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9744 %
Double Excitation Contribution (+/-): 8.5055 % / 72.5201 %
||T1||/||T2|| : 0.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.148216 |
| 5 3 | 2 1 | 58 | | -0.106469 |
| 7 1 | 1 2 | 17 | | -0.374054 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.610866 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.238229 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.509872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.087119
Printed all double excitations greater than 0.180028
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= 0.487039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092801 2.525232
2 0.200989 5.469182
3 0.492195 13.393307
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= 0.492195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092419 2.514845
2 0.200635 5.459554
3 0.491809 13.382797
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= 0.491809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092447 2.515602
2 0.200661 5.460252
3 0.491841 13.383668
Converged root to diff. -0.000032 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.719312505252219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.1878 % / 0.8387 %
||T1||/||T2|| : 9.8193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.982850 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025338 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.021251 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0608 %
Double Excitation Contribution (+/-): 0.1285 % / 0.8107 %
||T1||/||T2|| : 10.2700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027446 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.025850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3912 %
Double Excitation Contribution (+/-): 7.8161 % / 69.7927 %
||T1||/||T2|| : 0.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.150190 |
| 5 3 | 2 1 | 58 | | -0.109108 |
| 7 1 | 1 2 | 17 | | -0.417050 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.590195 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.228159 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.511834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.094639
Printed all double excitations greater than 0.176192
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= 0.200661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108389 2.949411
2 0.216124 5.881032
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= 0.216124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107749 2.931997
2 0.215485 5.863637
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= 0.215485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107775 2.932707
2 0.215510 5.864332
Converged root to diff. -0.000026 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.995643025466379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9345 %
Double Excitation Contribution (+/-): 0.1754 % / 0.8901 %
||T1||/||T2|| : 9.6362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.981744 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024119 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023160 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.030425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0605 %
Double Excitation Contribution (+/-): 0.1237 % / 0.8158 %
||T1||/||T2|| : 10.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.964393 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026739 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.019461 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.025231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019386
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111879 3.044383
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111738 3.040554
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111743 3.040685
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.099410139396809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9253 %
Double Excitation Contribution (+/-): 0.1720 % / 0.9027 %
||T1||/||T2|| : 9.5940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.981422 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023766 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023607 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.676403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0354609539 0.9649416417
2 0.0634814817 1.7274189890
3 0.6163930423 16.7729078996
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.175692321143345
@@ 8 2 -109.147671793357020
@@ 8 3 -108.594760232721029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8675 %
Double Excitation Contribution : 2.1325 %
||T1||/||T2|| : 6.7744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.697844 |
| 7 2 | 1 1 | 25 | | -0.697844 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006503 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006503 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007117 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007117 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009071 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006409 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008328 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006326 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010692 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007235 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006259 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010959 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010959 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011599 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006000 |
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | 0.005846 |
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.005981 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010692 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007235 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006259 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010959 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010959 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011599 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006000 |
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | -0.005846 |
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.005981 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008328 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006326 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009071 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006409 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021211 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013163 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021211 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013163 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007143 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006230 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007756 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006686 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006845 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013382 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006020 |
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006020 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.005885 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.005885 |
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.005866 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021906 |
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | -0.005866 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021906 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010379 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009686 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010379 |
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009686 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007487 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021211 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013163 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021211 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013163 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006020 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007143 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006230 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007756 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006686 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006845 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013382 |
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006020 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021906 |
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.005866 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.005885 |
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | 0.005866 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.005885 |
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009686 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010379 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009686 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021906 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010379 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007487 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010692 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007235 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.012821 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010959 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012556 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008410 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013300 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008957 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.008457 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006259 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008493 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.022063 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007300 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011599 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006000 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.005846 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007112 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006811 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014600 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010959 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006585 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006573 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007231 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006766 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010692 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007235 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014600 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010959 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.008457 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006259 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.022063 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007300 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011599 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.012821 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010959 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006000 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.005846 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007112 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013300 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008493 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006585 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006811 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006573 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012556 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008410 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008957 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007231 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.005841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7316 %
Double Excitation Contribution : 3.2684 %
||T1||/||T2|| : 5.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694370 |
| 7 2 | 1 1 | 25 | | 0.694370 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072946 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1319 %
Double Excitation Contribution : 28.8681 %
||T1||/||T2|| : 1.5697
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 | 42 | | 0.591851 |
| 7 2 | 2 1 | 26 | | 0.591850 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.202375 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.132781 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.132781 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.202375 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.217695 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.217696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.168679
Printed all double excitations greater than 0.107458
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= 0.616393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049962 1.359543
2 0.076605 2.084515
3 0.620273 16.878476
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= 0.620273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049107 1.336276
2 0.075829 2.063413
3 0.620033 16.871958
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= 0.620033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049158 1.337670
2 0.075876 2.064692
3 0.620047 16.872333
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.591106443628092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8717 %
Double Excitation Contribution : 2.1283 %
||T1||/||T2|| : 6.7813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.697685 |
| 7 2 | 1 1 | 25 | | -0.697685 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006953 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006953 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007277 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007277 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009472 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006532 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008602 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006431 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010757 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007264 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006292 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.007513 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010865 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.005949 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010865 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011668 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006016 |
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | 0.005872 |
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006049 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010757 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007264 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006292 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.005949 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010865 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.007513 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010865 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011668 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006016 |
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | -0.005872 |
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006049 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008602 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006431 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009472 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006532 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021334 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013218 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021334 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013218 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007188 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006246 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007690 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006598 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006887 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013485 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006051 |
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006051 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.006193 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006111 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006111 |
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.005861 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022019 |
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | -0.005861 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022019 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010417 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009733 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010417 |
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009733 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007525 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021334 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013218 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021334 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013218 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006051 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007188 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006246 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007690 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006598 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006887 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013485 |
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006051 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022019 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.006193 |
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.005861 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006111 |
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | 0.005861 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006111 |
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009733 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010417 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009733 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022019 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010417 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007525 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010757 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007264 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009318 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010865 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012756 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008438 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013626 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009016 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.008112 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006292 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008539 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020848 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006960 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011668 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006016 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.005872 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007111 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006901 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011817 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010865 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006625 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006585 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007358 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006780 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010757 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007264 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011817 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010865 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.008112 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006292 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.020848 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006960 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011668 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009318 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010865 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006016 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.005872 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007111 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013626 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008539 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006625 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006901 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006585 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012756 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008438 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009016 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007358 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.005835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6950 %
Double Excitation Contribution : 3.3050 %
||T1||/||T2|| : 5.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694090 |
| 7 2 | 1 1 | 25 | | 0.694090 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073066 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2088 %
Double Excitation Contribution : 28.7912 %
||T1||/||T2|| : 1.5727
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 | 42 | | 0.591991 |
| 7 2 | 2 1 | 26 | | 0.591991 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.204406 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.132059 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.132059 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.204406 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.217171 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.217171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.168771
Printed all double excitations greater than 0.107315
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= 0.075876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115226 3.135463
2 0.137058 3.729549
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= 0.137058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110859 3.016628
2 0.132938 3.617418
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= 0.132938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111167 3.025014
2 0.133228 3.625325
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= 0.133228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111146 3.024448
2 0.133209 3.624790
Converged root to diff. 0.000020 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.077944675056628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5418 %
Double Excitation Contribution : 2.4582 %
||T1||/||T2|| : 6.2992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695427 |
| 7 2 | 1 1 | 25 | | -0.695427 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008341 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009150 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008341 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009150 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008177 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008177 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011356 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007109 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009846 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006909 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010977 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007365 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006428 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.024012 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010645 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011062 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010490 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.018135 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014349 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010869 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010490 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011900 |
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006285 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010977 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007365 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006428 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.018135 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014349 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010869 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010490 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.024012 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010645 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011062 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010490 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011900 |
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006285 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009846 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006909 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011356 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007109 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021758 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013428 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021758 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013428 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007375 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006294 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007250 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.007012 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013908 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.008098 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007125 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007125 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022399 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022399 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010555 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009920 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010555 |
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009920 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007671 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021758 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013428 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021758 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013428 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007375 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006294 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007250 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.007012 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013908 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022399 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.008098 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007125 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007125 |
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009920 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010555 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009920 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022399 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010555 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007671 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010977 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007365 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007286 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006890 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010490 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013471 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008464 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014982 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009251 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006428 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008663 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014562 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011900 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007020 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007203 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010594 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010490 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006718 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006565 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007844 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006775 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010977 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007365 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010594 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010490 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006428 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014562 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011900 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007286 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006890 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010490 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007020 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014982 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008663 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006718 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007203 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006565 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013471 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008464 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009251 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007844 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.006271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1856 %
Double Excitation Contribution : 3.8144 %
||T1||/||T2|| : 5.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.691278 |
| 7 2 | 1 1 | 25 | | 0.691278 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072346 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039061
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112762 3.068401
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112647 3.065282
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112655 3.065498
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.098498305626890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5271 %
Double Excitation Contribution : 2.4729 %
||T1||/||T2|| : 6.2800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695340 |
| 7 2 | 1 1 | 25 | | -0.695340 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008428 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009200 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008428 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009200 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008200 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008200 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011404 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007122 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009876 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006920 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010980 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007366 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006431 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.024409 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010853 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011232 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010482 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.018445 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014535 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011018 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010482 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011903 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010980 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007366 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006431 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.018445 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014535 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011018 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010482 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.024409 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010853 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011232 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010482 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011903 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009876 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006920 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011404 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007122 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021764 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013432 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021764 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013432 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007379 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006294 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007233 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.007013 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013916 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.008149 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007149 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007149 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022403 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022403 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010557 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009923 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010557 |
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009923 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007673 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021764 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013432 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021764 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013432 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007379 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006294 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007233 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.007013 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013916 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022403 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.008149 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007149 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007149 |
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009923 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010557 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009923 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022403 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010557 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007673 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010980 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007366 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007700 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007106 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010482 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013484 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008461 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015012 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009256 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006431 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008664 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014395 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011903 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007015 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007208 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010788 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010482 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006717 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006562 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007854 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006773 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010980 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007366 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010788 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010482 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006431 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014395 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011903 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007700 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007106 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010482 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007015 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015012 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008664 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006717 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007208 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006562 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013484 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008461 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009256 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007854 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.006290
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.680049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0274681955 0.7474476213
2 0.0589591406 1.6043598279
3 0.5916299824 16.0990707617
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.183685079567510
@@ 8 2 -109.152194134453026
@@ 8 3 -108.619523292648310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.1201 % / 0.5008 %
||T1||/||T2|| : 12.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.701102 |
| 7 2 | 1 1 | 25 | | 0.701102 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005394 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004935 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005394 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004935 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003258 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004859 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003430 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003258 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004859 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003430 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005232 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003592 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.008160 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003348 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003856 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007620 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.008160 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003958 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.003348 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003719 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003856 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005232 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003592 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011367 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006828 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003248 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006359 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003553 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003633 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003676 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003725 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003325 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006967 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003209 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003612 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009305 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012480 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004806 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003318 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003472 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004045 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005457 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003423 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011400 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005275 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004990 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003945 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003248 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006359 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003553 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011367 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006828 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003209 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003633 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003676 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003725 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003325 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006967 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003612 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011400 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004806 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003318 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003423 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003472 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005275 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004990 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.009305 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012480 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004045 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005457 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003945 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005642 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005561 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003767 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005764 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003777 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006944 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004753 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003532 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004288 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.008155 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003300 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006106 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003700 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.010244 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003484 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003933 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003512 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005642 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005561 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003767 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.010244 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003532 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.008155 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003300 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006106 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007620 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003958 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003719 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005764 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003700 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006944 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004288 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003484 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003777 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004753 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003933 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9469 %
Double Excitation Contribution (+/-): 0.1340 % / 0.9191 %
||T1||/||T2|| : 9.6932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.700911 |
| 7 2 | 1 1 | 25 | | -0.700911 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037981 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9062 %
Double Excitation Contribution (+/-): 0.8598 % / 95.2340 %
||T1||/||T2|| : 0.2016
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 | 42 | | -0.095769 |
| 7 2 | 2 1 | 26 | | -0.095769 |
| 8 1 | 1 3 | 17 | | -0.128531 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.667140 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.667140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.039528
Printed all double excitations greater than 0.196055
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= 0.591630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039899 1.085705
2 0.071164 1.936484
3 0.598287 16.280221
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= 0.598287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039078 1.063375
2 0.070351 1.914344
3 0.597812 16.267285
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= 0.597812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039134 1.064893
2 0.070406 1.915857
3 0.597845 16.268188
Converged root to diff. -0.000033 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.613308363060568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3801 %
Double Excitation Contribution (+/-): 0.1153 % / 0.5046 %
||T1||/||T2|| : 12.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.700844 |
| 7 2 | 1 1 | 25 | | 0.700844 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005779 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005167 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003362 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005779 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005167 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003362 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003318 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004964 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003499 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003318 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004964 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003499 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005330 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003624 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009213 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004010 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004368 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007125 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.009213 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003781 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004010 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003567 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004368 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005330 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003624 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011395 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006847 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003267 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006383 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003568 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003648 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003635 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003746 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003336 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007009 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003223 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003672 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.008600 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012621 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004946 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003409 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003488 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003791 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005468 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003437 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011422 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005284 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005005 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003971 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003267 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006383 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003568 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011395 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006847 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003223 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003648 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003635 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003746 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003336 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007009 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003672 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011422 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004946 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003409 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003437 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003488 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005284 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005005 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.008600 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012621 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003791 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005468 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003971 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005664 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005584 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003779 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003822 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006999 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004776 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003384 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003153 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004276 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.007480 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006127 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003688 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.009102 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003491 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003964 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003510 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005664 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005584 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003779 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.009102 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003384 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003153 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007480 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006127 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007125 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003781 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003567 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003688 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006999 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004276 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003491 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003822 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004776 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003964 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.003149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9445 %
Double Excitation Contribution (+/-): 0.1294 % / 0.9261 %
||T1||/||T2|| : 9.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.700673 |
| 7 2 | 1 1 | 25 | | -0.700673 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037791 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1228 %
Double Excitation Contribution (+/-): 0.8580 % / 95.0192 %
||T1||/||T2|| : 0.2074
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 | 42 | | -0.099621 |
| 7 2 | 2 1 | 26 | | -0.099621 |
| 8 1 | 1 3 | 17 | | -0.130627 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.665748 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.665748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.040609
Printed all double excitations greater than 0.195834
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= 0.070406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076372 2.078198
2 0.108368 2.948847
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= 0.108368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074770 2.034594
2 0.106682 2.902975
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= 0.106682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074841 2.036526
2 0.106756 2.904987
Converged root to diff. -0.000074 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.104396967726387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3645 %
Double Excitation Contribution (+/-): 0.1019 % / 0.5336 %
||T1||/||T2|| : 12.5042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.699798 |
| 7 2 | 1 1 | 25 | | 0.699798 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007044 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005906 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004064 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007044 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005906 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004064 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003566 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005328 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003733 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003566 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005328 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003733 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005567 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003701 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003858 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003586 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012203 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005872 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005835 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005478 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012203 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003228 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005872 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005835 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003858 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003586 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005567 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003701 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011393 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006883 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003298 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006432 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003608 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003683 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003463 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003802 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003346 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007122 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003266 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003822 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006205 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012890 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005379 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003661 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003525 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005472 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011398 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005292 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005039 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.004033 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003298 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006432 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003608 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011393 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006883 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003266 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003683 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003463 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003802 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003346 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007122 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003822 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011398 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005379 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003661 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003525 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005292 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005039 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006205 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012890 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005472 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.004033 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005698 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005621 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003804 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003316 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005682 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003889 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007046 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004833 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003200 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004184 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005229 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006151 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003615 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005586 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003465 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003997 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003471 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005698 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005621 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003804 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005586 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003200 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005229 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006151 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005478 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003316 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003228 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005682 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003615 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007046 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004184 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003465 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003889 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004833 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003997 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9294 %
Double Excitation Contribution (+/-): 0.1164 % / 0.9542 %
||T1||/||T2|| : 9.6127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.699725 |
| 7 2 | 1 1 | 25 | | -0.699725 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.036525 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.036525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020694
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.074841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076193 2.073306
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.076193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076138 2.071832
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.135014850717937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3636 %
Double Excitation Contribution (+/-): 0.1015 % / 0.5350 %
||T1||/||T2|| : 12.4950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.699750 |
| 7 2 | 1 1 | 25 | | 0.699750 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007089 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005936 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004092 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007089 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005936 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004092 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003575 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005339 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003742 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003575 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005339 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003742 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005569 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003701 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003975 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003664 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012298 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005939 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005889 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005419 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012298 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003206 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005939 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005889 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003975 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003664 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005569 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003701 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011389 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006883 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003298 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006433 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003608 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003684 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003459 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003803 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003345 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007125 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003268 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003824 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006116 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012884 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005395 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003665 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003526 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005471 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003466 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011394 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005291 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005040 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.004035 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003298 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006433 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003608 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011389 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006883 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003268 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003684 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003459 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003803 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003345 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007125 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003824 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011394 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005395 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003665 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003466 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003526 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005291 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005040 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006116 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012884 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005471 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.004035 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005698 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005620 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003805 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003451 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005682 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003887 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007040 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004835 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003202 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004178 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005150 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006151 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003611 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005449 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003461 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003993 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003468 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005698 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005620 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003805 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005449 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003202 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005150 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006151 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005419 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003451 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003206 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005682 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003611 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007040 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004178 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003461 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003887 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004835 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003993 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003191
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5216260650
Total MP2 energy: -109.3031105417
Total CC2 energy: -109.3786277330
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5433602 | 14.78558 | 119253.787 | 89.23 |
| ^1Ag | 2 | 0.5611095 | 15.26856 | 123149.289 | 79.66 |
| ^1Ag | 3 | 0.6019087 | 16.37877 | 132103.697 | 62.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5096672 | 13.86875 | 111859.024 | 94.65 |
| ^3Ag | 2 | 0.5395645 | 14.68230 | 118420.718 | 95.96 |
| ^3Ag | 3 | 0.6155937 | 16.75116 | 135107.199 | 90.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4444944 | 12.09531 | 97555.237 | 72.55 |
| ^1B3u | 2 | 0.5835961 | 15.88046 | 128084.531 | 93.84 |
| ^1B3u | 3 | 0.6324648 | 17.21024 | 138809.983 | 89.46 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4022002 | 10.94443 | 88272.750 | 93.32 |
| ^3B3u | 2 | 0.5678001 | 15.45063 | 124617.718 | 98.01 |
| ^3B3u | 3 | 0.6183356 | 16.82577 | 135708.987 | 94.86 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4444947 | 12.09531 | 97555.301 | 72.55 |
| ^1B2u | 2 | 0.5835961 | 15.88046 | 128084.541 | 93.84 |
| ^1B2u | 3 | 0.6324652 | 17.21025 | 138810.059 | 89.46 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4021983 | 10.94437 | 88272.325 | 93.32 |
| ^3B2u | 2 | 0.5677999 | 15.45062 | 124617.680 | 98.01 |
| ^3B2u | 3 | 0.6183366 | 16.82579 | 135709.194 | 94.86 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6163370 | 16.77138 | 135270.330 | 60.77 |
| ^1B1g | 2 | 0.6248706 | 17.00359 | 137143.245 | 62.08 |
| ^1B1g | 3 | 0.7768449 | 21.13903 | 170497.752 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6218783 | 16.92217 | 136486.514 | 88.02 |
| ^3B1g | 2 | 0.6239697 | 16.97908 | 136945.529 | 85.87 |
| ^3B1g | 3 | 0.7773755 | 21.15346 | 170614.191 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3014490 | 8.20284 | 66160.402 | 96.35 |
| ^1B1u | 2 | 0.3430412 | 9.33463 | 75288.846 | 95.01 |
| ^1B1u | 3 | 0.4374251 | 11.90294 | 96003.706 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1743110 | 4.74324 | 38256.842 | 99.17 |
| ^3B1u | 2 | 0.2249862 | 6.12219 | 49378.761 | 99.13 |
| ^3B1u | 3 | 0.3220849 | 8.76438 | 70689.465 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2572788 | 7.00091 | 56466.178 | 93.10 |
| ^1B2g | 2 | 0.4052961 | 11.02867 | 88952.209 | 96.71 |
| ^1B2g | 3 | 0.6223641 | 16.93539 | 136593.139 | 79.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2235928 | 6.08427 | 49072.936 | 98.09 |
| ^3B2g | 2 | 0.3637680 | 9.89863 | 79837.856 | 99.05 |
| ^3B2g | 3 | 0.6156452 | 16.75256 | 135118.494 | 95.05 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2572788 | 7.00091 | 56466.178 | 93.10 |
| ^1B3g | 2 | 0.4052961 | 11.02867 | 88952.209 | 96.71 |
| ^1B3g | 3 | 0.6223641 | 16.93539 | 136593.139 | 79.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2235928 | 6.08427 | 49072.936 | 98.09 |
| ^3B3g | 2 | 0.3637680 | 9.89863 | 79837.856 | 99.05 |
| ^3B3g | 3 | 0.6156452 | 16.75256 | 135118.494 | 95.05 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2690706 | 7.32178 | 59054.163 | 96.97 |
| ^1Au | 2 | 0.3014491 | 8.20285 | 66160.438 | 96.35 |
| ^1Au | 3 | 0.7526036 | 20.47939 | 165177.394 | 90.89 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2249843 | 6.12213 | 49378.348 | 99.13 |
| ^3Au | 2 | 0.2656487 | 7.22867 | 58303.157 | 98.87 |
| ^3Au | 3 | 0.7509647 | 20.43479 | 164817.708 | 97.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8352674920
2 ^1Ag -108.8175182797
3 ^1Ag -108.7767189963
1 ^3Ag -108.8689605120
2 ^3Ag -108.8390632377
3 ^3Ag -108.7630340324
1 ^1B3u -108.9341333650
2 ^1B3u -108.7950316630
3 ^1B3u -108.7461629083
1 ^3B3u -108.9764274865
2 ^3B3u -108.8108276261
3 ^3B3u -108.7602920838
1 ^1B2u -108.9341330740
2 ^1B2u -108.7950316174
3 ^1B2u -108.7461625619
1 ^3B2u -108.9764294224
2 ^3B2u -108.8108278007
3 ^3B2u -108.7602911428
1 ^1B1g -108.7622907561
2 ^1B1g -108.7537571234
3 ^1B1g -108.6017828100
1 ^3B1g -108.7567494139
2 ^3B1g -108.7546579860
3 ^3B1g -108.6012522708
1 ^1B1u -109.0771787589
2 ^1B1u -109.0355865052
3 ^1B1u -108.9412026583
1 ^3B1u -109.2043167321
2 ^3B1u -109.1536415401
3 ^3B1u -109.0565428301
1 ^1B2g -109.1213488933
2 ^1B2g -108.9733316442
3 ^1B2g -108.7562635911
1 ^3B2g -109.1550349808
2 ^3B2g -109.0148596939
3 ^3B2g -108.7629825677
1 ^1B3g -109.1213488933
2 ^1B3g -108.9733316442
3 ^1B3g -108.7562635911
1 ^3B3g -109.1550349808
2 ^3B3g -109.0148596939
3 ^3B3g -108.7629825677
1 ^1Au -109.1095571665
2 ^1Au -109.0771785928
3 ^1Au -108.6260241436
1 ^3Au -109.1536434214
2 ^3Au -109.1129790021
3 ^3Au -108.6276629936
Total SCF energy: -108.5216260650
Total RSTAR energy: -109.3786277330
Total CCSD energy: -109.1356806751
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2194094 | 5.97043 | 48154.793 | 1.17 |
| ^1Ag | 2 | 0.2842021 | 7.73353 | 62375.148 | 0.04 |
| ^1Ag | 3 | 0.3462866 | 9.42294 | 76001.129 | 6.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3847997 | 10.47093 | 84453.774 | 6.15 |
| ^3Ag | 2 | 0.4101819 | 11.16162 | 90024.513 | 5.23 |
| ^3Ag | 3 | 0.5095204 | 13.86475 | 111826.797 | 96.36 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3290576 | 8.95411 | 72219.802 | 13.96 |
| ^1B3u | 2 | 0.3659307 | 9.95748 | 80312.499 | 0.04 |
| ^1B3u | 3 | 0.4181786 | 11.37922 | 91779.584 | 6.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2875743 | 7.82530 | 63115.265 | 2.25 |
| ^3B3u | 2 | 0.3434972 | 9.34703 | 75388.919 | 46.10 |
| ^3B3u | 3 | 0.3862088 | 10.50928 | 84763.039 | 57.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3290578 | 8.95412 | 72219.844 | 13.96 |
| ^1B2u | 2 | 0.3659307 | 9.95748 | 80312.501 | 0.04 |
| ^1B2u | 3 | 0.4181786 | 11.37922 | 91779.586 | 6.24 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2875743 | 7.82529 | 63115.265 | 2.25 |
| ^3B2u | 2 | 0.3434972 | 9.34703 | 75388.919 | 46.10 |
| ^3B2u | 3 | 0.3862088 | 10.50927 | 84763.024 | 57.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2842020 | 7.73353 | 62375.129 | 0.03 |
| ^1B1g | 2 | 0.3462863 | 9.42293 | 76001.062 | 3.95 |
| ^1B1g | 3 | 0.3616357 | 9.84061 | 79369.863 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2201263 | 5.98994 | 48312.134 | 0.23 |
| ^3B1g | 2 | 0.2811644 | 7.65087 | 61708.450 | 0.84 |
| ^3B1g | 3 | 0.3737390 | 10.16995 | 82026.223 | 8.66 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1725168 | 4.69442 | 37863.066 | 94.30 |
| ^1B1u | 2 | 0.2512109 | 6.83580 | 55134.419 | 94.73 |
| ^1B1u | 3 | 0.5265029 | 14.32687 | 115554.031 | 92.73 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0032037 | 0.08718 | 703.124 | 99.43 |
| ^3B1u | 2 | 0.0863602 | 2.34998 | 18953.883 | 99.28 |
| ^3B1u | 3 | 0.2280861 | 6.20654 | 50059.120 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1702560 | 4.63290 | 37366.863 | 94.60 |
| ^1B2g | 2 | 0.2821262 | 7.67704 | 61919.538 | 95.73 |
| ^1B2g | 3 | 0.5384913 | 14.65309 | 118185.168 | 56.84 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1243188 | 3.38289 | 27284.832 | 98.87 |
| ^3B2g | 2 | 0.2350257 | 6.39538 | 51582.188 | 99.03 |
| ^3B2g | 3 | 0.5515843 | 15.00937 | 121058.750 | 90.76 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1702560 | 4.63290 | 37366.863 | 94.60 |
| ^1B3g | 2 | 0.2821262 | 7.67704 | 61919.538 | 95.73 |
| ^1B3g | 3 | 0.5384913 | 14.65309 | 118185.168 | 56.84 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1243188 | 3.38289 | 27284.832 | 98.87 |
| ^3B3g | 2 | 0.2350257 | 6.39538 | 51582.188 | 99.03 |
| ^3B3g | 3 | 0.5515843 | 15.00937 | 121058.750 | 90.76 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1484947 | 4.04075 | 32590.822 | 96.09 |
| ^1Au | 2 | 0.1725172 | 4.69443 | 37863.145 | 94.30 |
| ^1Au | 3 | 0.6764026 | 18.40585 | 148453.207 | 80.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0863604 | 2.34999 | 18953.917 | 99.28 |
| ^3Au | 2 | 0.1281024 | 3.48584 | 28115.227 | 98.83 |
| ^3Au | 3 | 0.6800487 | 18.50507 | 149253.442 | 93.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9162712933
2 ^1Ag -108.8514785856
3 ^1Ag -108.7893940499
1 ^3Ag -108.7508809620
2 ^3Ag -108.7254988111
3 ^3Ag -108.6261602945
1 ^1B3u -108.8066230410
2 ^1B3u -108.7697499994
3 ^1B3u -108.7175021152
1 ^3B3u -108.8481063662
2 ^3B3u -108.7921834826
3 ^3B3u -108.7494718498
1 ^1B2u -108.8066228525
2 ^1B2u -108.7697499907
3 ^1B2u -108.7175021076
1 ^3B2u -108.8481063667
2 ^3B2u -108.7921834827
3 ^3B2u -108.7494719187
1 ^1B1g -108.8514786731
2 ^1B1g -108.7893943521
3 ^1B1g -108.7740449649
1 ^3B1g -108.9155543958
2 ^3B1g -108.8545162861
3 ^3B1g -108.7619416994
1 ^1B1u -108.9631638531
2 ^1B1u -108.8844697745
3 ^1B1u -108.6091777650
1 ^3B1u -109.1324770081
2 ^3B1u -109.0493204276
3 ^3B1u -108.9075945417
1 ^1B2g -108.9654247184
2 ^1B2g -108.8535544992
3 ^1B2g -108.5971894240
1 ^3B2g -109.0113618325
2 ^3B2g -108.9006549330
3 ^3B2g -108.5840964196
1 ^1B3g -108.9654247184
2 ^1B3g -108.8535544992
3 ^1B3g -108.5971894240
1 ^3B3g -109.0113618325
2 ^3B3g -108.9006549330
3 ^3B3g -108.5840964196
1 ^1Au -108.9871859629
2 ^1Au -108.9631634912
3 ^1Au -108.4592780891
1 ^3Au -109.0493202752
2 ^3Au -109.0075782725
3 ^3Au -108.4556319500
Total SCF energy: -108.5216260650
Total RSTAR energy: -109.1356806751
Total CC3 energy: -109.2111532751
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1575207 | 4.28636 | 34571.799 | 0.89 |
| ^1Ag | 2 | 0.2311906 | 6.29102 | 50740.469 | 0.04 |
| ^1Ag | 3 | 0.2795931 | 7.60812 | 61363.596 | 2.28 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1620658 | 4.41003 | 35569.328 | 0.25 |
| ^3Ag | 2 | 0.2926668 | 7.96387 | 64232.944 | 3.57 |
| ^3Ag | 3 | 0.3204982 | 8.72120 | 70341.226 | 1.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2497192 | 6.79521 | 54807.037 | 6.10 |
| ^1B3u | 2 | 0.2916943 | 7.93741 | 64019.494 | 0.03 |
| ^1B3u | 3 | 0.3365973 | 9.15928 | 73874.574 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2045718 | 5.56668 | 44898.327 | 2.00 |
| ^3B3u | 2 | 0.2623118 | 7.13787 | 57570.780 | 11.48 |
| ^3B3u | 3 | 0.2795660 | 7.60738 | 61357.649 | 0.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2497192 | 6.79521 | 54807.037 | 6.10 |
| ^1B2u | 2 | 0.2916943 | 7.93741 | 64019.494 | 0.03 |
| ^1B2u | 3 | 0.3365973 | 9.15928 | 73874.574 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2045719 | 5.56668 | 44898.332 | 2.00 |
| ^3B2u | 2 | 0.2623158 | 7.13798 | 57571.662 | 11.48 |
| ^3B2u | 3 | 0.3152964 | 8.57965 | 69199.555 | 2.06 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2311905 | 6.29101 | 50740.459 | 0.03 |
| ^1B1g | 2 | 0.2795893 | 7.60801 | 61362.748 | 1.25 |
| ^1B1g | 3 | 0.2933035 | 7.98120 | 64372.685 | 0.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1620641 | 4.40999 | 35568.949 | 0.25 |
| ^3B1g | 2 | 0.2134819 | 5.80914 | 46853.852 | 0.74 |
| ^3B1g | 3 | 0.3114899 | 8.47607 | 68364.130 | 2.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1332070 | 3.62475 | 29235.567 | 96.18 |
| ^1B1u | 2 | 0.1475549 | 4.01517 | 32384.550 | 96.47 |
| ^1B1u | 3 | 0.3650365 | 9.93315 | 80116.260 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0193315 | 0.52604 | 4242.776 | 99.35 |
| ^3B1u | 2 | 0.0761434 | 2.07197 | 16711.545 | 99.36 |
| ^3B1u | 3 | 0.2164508 | 5.88993 | 47505.461 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1479409 | 4.02568 | 32469.277 | 95.37 |
| ^1B2g | 2 | 0.2505655 | 6.81823 | 54992.762 | 96.17 |
| ^1B2g | 3 | 0.4734725 | 12.88384 | 103915.192 | 36.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1117431 | 3.04069 | 24524.783 | 98.93 |
| ^3B2g | 2 | 0.2155102 | 5.86433 | 47299.032 | 99.06 |
| ^3B2g | 3 | 0.4918408 | 13.38367 | 107946.571 | 22.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1479409 | 4.02568 | 32469.277 | 95.37 |
| ^1B3g | 2 | 0.2505655 | 6.81823 | 54992.762 | 96.17 |
| ^1B3g | 3 | 0.4734725 | 12.88384 | 103915.192 | 36.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1117431 | 3.04069 | 24524.783 | 98.93 |
| ^3B3g | 2 | 0.2155102 | 5.86433 | 47299.032 | 99.06 |
| ^3B3g | 3 | 0.4918408 | 13.38367 | 107946.571 | 22.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1126550 | 3.06550 | 24724.908 | 97.53 |
| ^1Au | 2 | 0.1332086 | 3.62479 | 29235.908 | 96.19 |
| ^1Au | 3 | 0.6200468 | 16.87233 | 136084.549 | 71.21 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0761384 | 2.07183 | 16710.452 | 99.36 |
| ^3Au | 2 | 0.1067563 | 2.90499 | 23430.301 | 98.93 |
| ^3Au | 3 | 0.5978449 | 16.26819 | 131211.790 | 4.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0536325652
2 ^1Ag -108.9799626874
3 ^1Ag -108.9315601563
1 ^3Ag -109.0490874884
2 ^3Ag -108.9184864432
3 ^3Ag -108.8906550660
1 ^1B3u -108.9614340371
2 ^1B3u -108.9194589952
3 ^1B3u -108.8745559484
1 ^3B3u -109.0065814432
2 ^3B3u -108.9488414982
3 ^3B3u -108.9315872520
1 ^1B2u -108.9614340371
2 ^1B2u -108.9194589952
3 ^1B2u -108.8745559484
1 ^3B2u -109.0065814216
2 ^3B2u -108.9488374817
3 ^3B2u -108.8958568996
1 ^1B1g -108.9799627318
2 ^1B1g -108.9315640215
3 ^1B1g -108.9178497382
1 ^3B1g -109.0490892192
2 ^3B1g -108.9976714175
3 ^3B1g -108.8996633775
1 ^1B1u -109.0779462292
2 ^1B1u -109.0635984069
3 ^1B1u -108.8461167316
1 ^3B1u -109.1918217638
2 ^3B1u -109.1350098734
3 ^3B1u -108.9947024682
1 ^1B2g -109.0632123638
2 ^1B2g -108.9605878141
3 ^1B2g -108.7376808176
1 ^3B2g -109.0994101394
2 ^3B2g -108.9956430255
3 ^3B2g -108.7193125053
1 ^1B3g -109.0632123638
2 ^1B3g -108.9605878141
3 ^1B3g -108.7376808176
1 ^3B3g -109.0994101394
2 ^3B3g -108.9956430255
3 ^3B3g -108.7193125053
1 ^1Au -109.0984983056
2 ^1Au -109.0779446751
3 ^1Au -108.5911064436
1 ^3Au -109.1350148507
2 ^3Au -109.1043969677
3 ^3Au -108.6133083631
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 148706.056 38607.600
Date and time (Linux) : Sat Jan 25 00:39:18 2020
Host name : nazare121
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 41 hours 18 minutes 31 seconds
Total wall time used in DALTON: 10 hours 43 minutes 29 seconds
Date and time (Linux) : Sat Jan 25 00:39:18 2020
Host name : nazare121
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