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BSE-PES/Data/diatomics/N2/QZ/n2_n2-34.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 13:55:58 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 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 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 22.664883 0.000000 1.000000 0.000000
IC 22.664883 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22297.89 MHz ( 0.743777 cm-1)
@ Nuclear repulsion energy : 14.411764705882 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 2.83 seconds
Total CPU time used in HERMIT: 3.19 seconds
Total wall time used in HERMIT: 1.66 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
-15.668244 -1.118957 -0.549745
Huckel EHT eigenvalues for symmetry : 2
-0.561167
Huckel EHT eigenvalues for symmetry : 3
-0.561167
Huckel EHT eigenvalues for symmetry : 5
-15.668496 -0.889778 -0.382379
Huckel EHT eigenvalues for symmetry : 6
-0.456233
Huckel EHT eigenvalues for symmetry : 7
-0.456233
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 13:55:59 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 -108.398787716 1.41D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009260
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.481988437 2.45D-01 -8.32D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012149
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.485445802 6.08D-02 -3.46D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011331
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.485847960 1.15D-02 -4.02D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010982
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.485865678 1.77D-03 -1.77D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010934
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.485866060 3.05D-04 -3.83D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010922
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.485866068 6.48D-05 -7.68D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010926
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.485866069 9.18D-06 -5.55D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010925
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.485866069 9.76D-07 -1.10D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.485866068638 9.76D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.82223575 -1.14340816 -0.52770219 0.26278003 0.42669568
0.79791055 1.14874022 1.18972863 1.48006098 2.43949493
2.44688510 2.92508280 2.98622693 3.21016907 3.79620920
6.58096714 6.94622451 7.03399526 7.10807767 8.62337103
8.66640605 8.88478297 9.05419984
2 B3u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554
2.59667149 3.08896687 3.14739667 6.79302014 7.07680034
8.57997782 8.70371952 8.73351449 9.14000862 10.80289123
25.83939685
3 B2u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554
2.59667149 3.08896687 3.14739667 6.79302014 7.07680034
8.57997782 8.70371952 8.73351449 9.14000862 10.80289123
25.83939685
4 B1g 0.79791055 2.44688510 2.92508280 6.94622451 7.10807767
8.66640605 8.88478297 10.57073286
5 B1u -15.82182059 -0.95191840 0.09146874 0.34162968 0.55096479
0.99342971 1.22473749 1.38449360 2.16541759 2.90449475
3.03844120 3.09323941 3.15264084 3.79416892 4.65960180
6.71573360 7.11422094 7.33456487 7.76866019 8.71506496
8.91509130 9.16438466
6 B2g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161
3.11645537 3.20721278 3.67400665 7.15682753 7.63298768
8.60914839 8.75913180 9.44886034 9.52453645 12.17797590
25.96696891
7 B3g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161
3.11645537 3.20721278 3.67400665 7.15682753 7.63298768
8.60914839 8.75913180 9.44886034 9.52453645 12.17797590
25.96696891
8 Au 0.99342971 2.90449475 3.09323941 7.11422094 7.33456487
8.91509130 9.16438466 10.94108750
E(LUMO) : -0.06661948 au (symmetry 7)
- E(HOMO) : -0.43796098 au (symmetry 2)
------------------------------------------
gap : 0.37134150 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.501 0.329
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.485866068638
@ Nuclear repulsion: 14.411764705882
@ Electronic energy: -122.897630774520
@ Final gradient norm: 0.000000975822
Date and time (Linux) : Fri Jan 24 13:56:00 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 0.7086 -0.0050 0.0033 0.0911 -0.0226 -0.0000 -0.2426
2 N :s 0.0043 0.6649 0.1663 0.0828 -0.0667 -0.0000 -1.4584
3 N :s 0.0016 0.0061 0.0015 -0.7819 0.1659 0.0000 2.0659
4 N :s -0.0060 -0.0015 -0.0014 -0.2631 0.1166 0.0000 -1.7591
5 N :s -0.0026 -0.0426 0.0748 3.2463 -0.4172 0.0000 -3.8201
6 N :pz -0.0081 -0.0776 0.6517 -0.0807 -0.2472 -0.0000 -0.0826
7 N :pz 0.0045 0.0011 -0.0087 0.1256 0.9085 0.0000 -0.1099
8 N :pz 0.0050 -0.0042 -0.0021 -0.5672 -3.9334 -0.0000 0.5376
9 N :pz 0.0019 0.0079 -0.0042 0.2448 1.4722 -0.0000 0.0851
10 N :dxx -0.0007 0.0018 0.0007 -0.0290 0.0025 0.0821 0.0759
11 N :dyy -0.0007 0.0018 0.0007 -0.0290 0.0025 -0.0821 0.0759
12 N :dzz -0.0008 0.0023 -0.0014 -0.0331 0.0201 0.0000 0.0648
13 N :dxx 0.0021 -0.0054 0.0014 -0.0596 0.0278 -0.3703 0.1396
14 N :dyy 0.0021 -0.0054 0.0014 -0.0596 0.0278 0.3703 0.1396
15 N :dzz 0.0028 -0.0001 -0.0062 -0.0439 -0.0436 0.0000 0.1710
16 N :dxx 0.0005 -0.0012 -0.0012 -0.5757 0.1233 0.3733 1.3275
17 N :dyy 0.0005 -0.0012 -0.0012 -0.5757 0.1233 -0.3733 1.3275
18 N :dzz 0.0004 0.0068 -0.0170 -0.5860 0.1571 -0.0000 1.1693
19 N :fxxz -0.0002 -0.0000 0.0001 0.0035 0.0255 0.0003 -0.0036
20 N :fyyz -0.0002 -0.0000 0.0001 0.0035 0.0255 -0.0003 -0.0036
21 N :fzzz -0.0002 -0.0002 0.0002 0.0035 0.0244 -0.0000 -0.0023
22 N :fxxz -0.0002 0.0010 -0.0009 0.0594 0.4217 -0.0059 -0.0563
23 N :fyyz -0.0002 0.0010 -0.0009 0.0594 0.4217 0.0059 -0.0563
24 N :fzzz -0.0002 -0.0009 0.0012 0.0608 0.4215 0.0000 -0.0552
25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 0.0348 0.0239
26 N :g500 -0.0004 0.0010 0.0000 -0.0168 0.0005 0.0000 0.0479
27 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 0.0347 0.0417
28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 -0.0348 0.0239
29 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 -0.0347 0.0417
30 N :g500 -0.0003 0.0005 -0.0002 -0.0101 0.0086 0.0000 0.0203
Orbital 8 9 10 11 12 13
1 N :s 0.0075 0.0370 -0.0916 -0.0000 -0.0000 0.4064
2 N :s 0.1732 0.2553 -0.0625 -0.0000 -0.0000 0.9681
3 N :s -0.0697 -0.2892 1.3119 -0.0000 0.0000 -4.9577
4 N :s 0.6527 0.4439 -2.2946 0.0000 0.0000 7.6314
5 N :s -0.5274 0.1639 -0.4921 0.0000 0.0000 2.9446
6 N :pz 0.0013 -0.8268 -0.4614 0.0000 -0.0000 -0.2459
7 N :pz 0.9374 -2.4302 0.4982 -0.0000 0.0000 0.4138
8 N :pz -4.0541 9.7708 -1.9120 -0.0000 -0.0000 -1.9118
9 N :pz 0.9689 -0.9171 0.1689 0.0000 0.0000 0.1679
10 N :dxx 0.0350 0.0042 -0.0141 0.0037 0.1817 -0.1723
11 N :dyy 0.0350 0.0042 -0.0141 -0.0037 -0.1817 -0.1723
12 N :dzz -0.0690 -0.0474 0.1433 -0.0000 0.0000 -0.1383
13 N :dxx -0.1456 -0.0950 0.4648 -0.0068 -1.2770 -0.2671
14 N :dyy -0.1456 -0.0950 0.4648 0.0068 1.2770 -0.2671
15 N :dzz 0.2517 0.1776 -0.6352 0.0000 0.0000 -0.5443
16 N :dxx 0.3092 -0.1111 0.1529 0.0390 0.2938 -1.4008
17 N :dyy 0.3092 -0.1111 0.1529 -0.0390 -0.2938 -1.4008
18 N :dzz -0.4490 -0.2056 0.5627 -0.0000 0.0000 -1.3148
19 N :fxxz 0.0221 -0.0616 0.0270 -0.0384 -0.0014 0.0212
20 N :fyyz 0.0221 -0.0616 0.0270 0.0384 0.0014 0.0212
21 N :fzzz 0.0257 -0.0589 0.0151 0.0000 0.0000 0.0132
22 N :fxxz 0.4421 -1.0912 0.1888 0.3505 0.0191 0.2316
23 N :fyyz 0.4421 -1.0912 0.1888 -0.3505 -0.0191 0.2316
24 N :fzzz 0.4147 -1.1262 0.4104 -0.0000 0.0000 0.3258
25 N :g500 0.0126 0.0030 -0.0106 0.0018 0.0875 -0.0569
26 N :g500 0.0252 0.0059 -0.0213 0.0000 0.0000 -0.1138
27 N :g500 -0.0139 -0.0116 0.0434 -0.0032 0.0862 -0.0961
28 N :g500 0.0126 0.0030 -0.0106 -0.0018 -0.0875 -0.0569
29 N :g500 -0.0139 -0.0116 0.0434 0.0032 -0.0862 -0.0961
30 N :g500 -0.0243 -0.0218 0.0594 -0.0000 0.0000 -0.0434
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 0.0000 0.3953
2 N :px 0.0068 0.8203 -0.0000 -2.3175 0.4158 -0.0000 -1.1818
3 N :px -0.0690 -3.5769 -0.0049 9.5268 -1.7625 0.0000 5.1286
4 N :px 0.0677 1.2217 0.0078 -0.8205 0.2167 -0.0000 -0.4589
5 N :dxz -0.0031 0.0152 -0.1388 0.0175 0.1852 -0.0000 0.2801
6 N :dxz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416
7 N :dxz -0.0249 0.0519 -0.6701 0.1167 0.3023 0.0000 0.5013
8 N :fxxx 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432
9 N :fxyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432
10 N :fxzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361
11 N :fxxx 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939
12 N :fxyy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939
13 N :fxzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 -0.0000 -0.8396
14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383
15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383
16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 -0.0000 0.1324
Orbital 8 9 10 11
1 N :px 0.6044 -0.2713 -0.0000 -4.1914
2 N :px -1.7437 0.2175 0.0000 0.6089
3 N :px 7.7339 -0.3506 0.0000 5.3722
4 N :px -0.6929 0.0943 0.0000 0.8410
5 N :dxz -0.1640 -0.3694 0.0000 0.0025
6 N :dxz 1.1623 1.4882 -0.0000 -0.0460
7 N :dxz -0.2456 -0.0943 0.0000 0.0049
8 N :fxxx -0.0646 0.0066 -0.0019 0.1287
9 N :fxyy -0.0646 0.0066 0.0057 0.1287
10 N :fxzz -0.0767 0.0100 -0.0000 0.1557
11 N :fxxx -1.1568 0.0525 -0.0016 -0.5226
12 N :fxyy -1.1568 0.0525 0.0047 -0.5226
13 N :fxzz -0.9931 0.1044 -0.0000 -0.5256
14 N :g500 -0.0818 -0.3159 -0.1440 0.0175
15 N :g500 -0.0818 -0.3159 0.4321 0.0175
16 N :g500 -0.0711 0.0490 0.0000 -0.0094
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 -0.0000 0.3953
2 N :py 0.0068 0.8203 -0.0000 -2.3175 0.4158 0.0000 -1.1818
3 N :py -0.0690 -3.5769 -0.0049 9.5268 -1.7625 -0.0000 5.1286
4 N :py 0.0677 1.2217 0.0078 -0.8205 0.2167 0.0000 -0.4589
5 N :dyz -0.0031 0.0152 -0.1388 0.0175 0.1852 0.0000 0.2801
6 N :dyz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416
7 N :dyz -0.0249 0.0519 -0.6701 0.1167 0.3023 -0.0000 0.5013
8 N :fxxy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432
9 N :fyyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432
10 N :fyzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361
11 N :fxxy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939
12 N :fyyy 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939
13 N :fyzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 0.0000 -0.8396
14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383
15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383
16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 0.0000 0.1324
Orbital 8 9 10 11
1 N :py 0.6044 -0.2713 -0.0000 -4.1914
2 N :py -1.7437 0.2175 -0.0000 0.6089
3 N :py 7.7339 -0.3506 0.0000 5.3722
4 N :py -0.6929 0.0943 0.0000 0.8410
5 N :dyz -0.1640 -0.3694 0.0000 0.0025
6 N :dyz 1.1623 1.4882 -0.0000 -0.0460
7 N :dyz -0.2456 -0.0943 0.0000 0.0049
8 N :fxxy -0.0646 0.0066 0.0057 0.1287
9 N :fyyy -0.0646 0.0066 -0.0019 0.1287
10 N :fyzz -0.0767 0.0100 -0.0000 0.1557
11 N :fxxy -1.1568 0.0525 0.0047 -0.5226
12 N :fyyy -1.1568 0.0525 -0.0016 -0.5226
13 N :fyzz -0.9931 0.1044 -0.0000 -0.5256
14 N :g500 -0.0818 -0.3159 0.4321 0.0175
15 N :g500 -0.0818 -0.3159 -0.1440 0.0175
16 N :g500 -0.0711 0.0490 0.0000 -0.0094
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1643 0.0075 -0.3635 -0.1270 0.0000 0.0397 2.4097
2 N :dxy -0.7405 -0.0136 2.5540 0.5872 -0.0000 -0.1802 -8.7490
3 N :dxy 0.7466 0.0779 -0.5876 -0.0543 0.0000 -0.0147 0.7052
4 N :fxyz 0.0006 -0.0769 0.0027 0.0365 -0.0000 0.8210 -0.0091
5 N :fxyz -0.0117 0.7010 -0.0383 0.0300 0.0000 -0.3404 0.0153
6 N :g500 0.0695 0.0037 -0.1749 -0.1379 0.2041 0.0257 0.8729
7 N :g500 0.0695 0.0037 -0.1749 -0.1379 -0.2041 0.0257 0.8729
8 N :g500 0.0693 -0.0064 -0.1724 0.3949 0.0000 -0.0119 0.8925
Orbital 8
1 N :dxy -2.4095
2 N :dxy 14.3755
3 N :dxy -0.7850
6 N :g500 -1.5867
7 N :g500 -1.5867
8 N :g500 -1.6059
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0028 0.0073 0.0676 0.0708 0.0000 0.1861
2 N :s 0.0038 0.7197 -0.2521 0.1533 0.1024 0.0000 1.1020
3 N :s 0.0016 0.0165 -0.0708 -0.5799 -0.8111 -0.0000 -1.6759
4 N :s -0.0055 0.0039 0.0381 -0.1625 -1.5409 0.0000 1.3102
5 N :s -0.0028 -0.0314 -0.2670 2.1049 8.7988 -0.0000 2.9894
6 N :pz -0.0079 0.1411 0.6834 -0.4174 0.1958 -0.0000 0.5501
7 N :pz 0.0049 -0.0034 0.0931 0.3609 -0.5783 0.0000 0.6837
8 N :pz 0.0030 -0.0052 -0.4446 -1.6675 2.5798 -0.0000 -2.9790
9 N :pz 0.0019 -0.0113 0.5901 1.0988 -3.5315 0.0000 0.6293
10 N :dxx -0.0006 0.0023 -0.0029 -0.0180 -0.0327 -0.0800 -0.0447
11 N :dyy -0.0006 0.0023 -0.0029 -0.0180 -0.0327 0.0800 -0.0447
12 N :dzz -0.0008 0.0020 -0.0041 -0.0294 -0.0142 -0.0000 -0.0754
13 N :dxx 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 0.3544 -0.1762
14 N :dyy 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 -0.3544 -0.1762
15 N :dzz 0.0028 -0.0055 0.0125 -0.0017 -0.1426 0.0000 -0.0240
16 N :dxx 0.0005 0.0041 -0.0327 -0.3967 -0.9035 -0.4304 -0.9614
17 N :dyy 0.0005 0.0041 -0.0327 -0.3967 -0.9035 0.4304 -0.9614
18 N :dzz 0.0008 0.0012 -0.0468 -0.5749 -0.6672 0.0000 -1.5094
19 N :fxxz -0.0002 0.0000 0.0036 0.0130 -0.0165 0.0012 0.0252
20 N :fyyz -0.0002 0.0000 0.0036 0.0130 -0.0165 -0.0012 0.0252
21 N :fzzz -0.0002 0.0001 0.0022 0.0097 -0.0119 0.0000 0.0171
22 N :fxxz 0.0000 0.0000 0.0476 0.1719 -0.2556 -0.0090 0.3353
23 N :fyyz 0.0000 0.0000 0.0476 0.1719 -0.2556 0.0090 0.3353
24 N :fzzz -0.0001 0.0003 0.0500 0.1943 -0.2851 0.0000 0.3832
25 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 -0.0329 -0.0138
26 N :g500 -0.0004 0.0010 -0.0010 -0.0099 -0.0220 -0.0000 -0.0276
27 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 -0.0328 -0.0352
28 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 0.0329 -0.0138
29 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 0.0328 -0.0352
30 N :g500 -0.0003 0.0005 -0.0016 -0.0096 -0.0021 -0.0000 -0.0248
Orbital 8 9 10 11 12
1 N :s 0.1446 0.0467 -0.0000 0.3184 -0.0000
2 N :s 0.8653 0.2819 -0.0000 0.7024 -0.0000
3 N :s -1.5113 -1.0932 0.0000 -4.2489 -0.0000
4 N :s -0.3756 0.9785 -0.0000 6.2917 0.0000
5 N :s 9.1835 0.6329 0.0000 2.8989 -0.0000
6 N :pz -0.3782 -0.2958 -0.0000 -0.3818 0.0000
7 N :pz -0.7165 -3.9556 0.0000 0.7161 -0.0000
8 N :pz 3.1599 16.0064 -0.0000 -3.4665 0.0000
9 N :pz -3.1159 -0.0776 -0.0000 0.4440 0.0000
10 N :dxx -0.0711 0.0018 0.1085 -0.1168 0.1231
11 N :dyy -0.0711 0.0018 -0.1085 -0.1168 -0.1231
12 N :dzz -0.0013 -0.0588 0.0000 -0.1510 0.0000
13 N :dxx -0.0074 -0.1715 -0.7860 -0.4323 -0.9128
14 N :dyy -0.0074 -0.1715 0.7860 -0.4323 0.9128
15 N :dzz -0.3056 0.0581 -0.0000 -0.0948 -0.0000
16 N :dxx -1.5732 -0.3765 0.1760 -1.1771 0.3130
17 N :dyy -1.5732 -0.3765 -0.1760 -1.1771 -0.3130
18 N :dzz -0.4172 -1.9455 0.0000 -1.5067 -0.0000
19 N :fxxz -0.0238 -0.0843 -0.0261 0.0413 0.0232
20 N :fyyz -0.0238 -0.0843 0.0261 0.0413 -0.0232
21 N :fzzz -0.0135 -0.0691 0.0000 0.0342 -0.0000
22 N :fxxz -0.3316 -1.5978 0.2946 0.5410 -0.2739
23 N :fyyz -0.3316 -1.5978 -0.2946 0.5410 0.2739
24 N :fzzz -0.3885 -1.7339 0.0000 0.6016 -0.0000
25 N :g500 -0.0231 -0.0020 0.0513 -0.0365 0.0586
26 N :g500 -0.0462 -0.0040 0.0000 -0.0730 0.0000
27 N :g500 -0.0310 -0.0255 0.0571 -0.0863 0.0532
28 N :g500 -0.0231 -0.0020 -0.0513 -0.0365 -0.0586
29 N :g500 -0.0310 -0.0255 -0.0571 -0.0863 -0.0532
30 N :g500 0.0002 -0.0170 0.0000 -0.0528 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6783 -0.3923 -0.2549 -0.7084 -0.0000 0.0482 -0.7560
2 N :px 0.0433 0.9133 -0.7439 -2.5509 0.0000 0.1843 2.4935
3 N :px -0.2208 -3.9466 3.1206 10.3773 -0.0000 -0.8310 -10.7508
4 N :px 0.1973 1.7968 -0.9393 -1.0301 0.0000 0.3570 1.1267
5 N :dxz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026
6 N :dxz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198
7 N :dxz 0.0117 -0.0162 1.1308 -0.4481 0.0000 -0.8004 0.0903
8 N :fxxx 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858
9 N :fxyy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858
10 N :fxzz 0.0012 0.0229 -0.0168 -0.0573 0.0000 0.0106 0.0863
11 N :fxxx 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063
12 N :fxyy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063
13 N :fxzz 0.0220 0.4203 -0.3318 -1.1629 0.0000 -0.0031 1.4744
14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009
15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009
16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040
Orbital 8 9 10
1 N :px 0.0630 -0.0000 0.6200
2 N :px 0.6931 -0.0000 -0.1257
3 N :px -2.6625 0.0000 -0.7970
4 N :px -0.1178 -0.0000 -0.2125
5 N :dxz 0.0908 0.0000 0.4527
6 N :dxz -0.6833 -0.0000 -1.9836
7 N :dxz 1.0106 0.0000 0.3483
8 N :fxxx 0.0014 0.0042 0.0291
9 N :fxyy 0.0014 -0.0126 0.0291
10 N :fxzz 0.0569 -0.0000 -0.1593
11 N :fxxx 0.4488 0.0003 0.0746
12 N :fxyy 0.4488 -0.0008 0.0746
13 N :fxzz -0.3482 -0.0000 0.0213
14 N :g500 0.0433 -0.1446 0.0482
15 N :g500 0.0433 0.4337 0.0482
16 N :g500 0.0198 0.0000 0.4098
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6783 -0.3923 -0.2549 -0.7084 0.0000 0.0482 -0.7560
2 N :py 0.0433 0.9133 -0.7439 -2.5509 -0.0000 0.1843 2.4935
3 N :py -0.2208 -3.9466 3.1206 10.3773 0.0000 -0.8310 -10.7508
4 N :py 0.1973 1.7968 -0.9393 -1.0301 -0.0000 0.3570 1.1267
5 N :dyz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026
6 N :dyz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198
7 N :dyz 0.0117 -0.0162 1.1308 -0.4481 -0.0000 -0.8004 0.0903
8 N :fxxy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858
9 N :fyyy 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858
10 N :fyzz 0.0012 0.0229 -0.0168 -0.0573 -0.0000 0.0106 0.0863
11 N :fxxy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063
12 N :fyyy 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063
13 N :fyzz 0.0220 0.4203 -0.3318 -1.1629 -0.0000 -0.0031 1.4744
14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009
15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009
16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040
Orbital 8 9 10
1 N :py 0.0630 -0.0000 0.6200
2 N :py 0.6931 -0.0000 -0.1257
3 N :py -2.6625 0.0000 -0.7970
4 N :py -0.1178 -0.0000 -0.2125
5 N :dyz 0.0908 0.0000 0.4527
6 N :dyz -0.6833 -0.0000 -1.9836
7 N :dyz 1.0106 0.0000 0.3483
8 N :fxxy 0.0014 -0.0126 0.0291
9 N :fyyy 0.0014 0.0042 0.0291
10 N :fyzz 0.0569 -0.0000 -0.1593
11 N :fxxy 0.4488 -0.0008 0.0746
12 N :fyyy 0.4488 0.0003 0.0746
13 N :fyzz -0.3482 -0.0000 0.0213
14 N :g500 0.0433 0.4337 0.0482
15 N :g500 0.0433 -0.1446 0.0482
16 N :g500 0.0198 0.0000 0.4098
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1600 0.2171 -0.2462 0.0000 0.0703 0.7670 1.8890
2 N :dxy -0.7089 -1.5720 1.8257 -0.0000 -0.3625 -2.6103 -6.0058
3 N :dxy 0.8607 0.3519 -0.6261 0.0000 0.0653 0.1953 0.6614
4 N :fxyz -0.0024 -0.0522 -0.0464 0.0000 -0.0975 -0.7877 0.3011
5 N :fxyz 0.0180 0.5892 0.5478 -0.0000 -0.0215 0.4168 -0.1906
6 N :g500 0.0658 0.1026 -0.1172 0.2042 -0.0405 0.2694 0.5677
7 N :g500 0.0658 0.1026 -0.1172 -0.2042 -0.0405 0.2694 0.5677
8 N :g500 0.0657 0.1142 -0.1064 0.0000 0.5008 0.1884 0.5948
Orbital 8
1 N :dxy -2.9319
2 N :dxy 16.3713
3 N :dxy -1.0681
4 N :fxyz -0.0346
5 N :fxyz 0.0434
6 N :g500 -1.7861
7 N :g500 -1.7861
8 N :g500 -1.7753
Total CPU time used in SIRIUS : 0.52 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Fri Jan 24 13:56:00 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 : -109.3049276158412653
Iter. 1: Coupled cluster CC2 energy : -109.2983217860026173
Iter. 2: Coupled cluster CC2 energy : -109.3631013640640077
Iter. 3: Coupled cluster CC2 energy : -109.3897505615606320
Iter. 4: Coupled cluster CC2 energy : -109.3912054292503910
Iter. 5: Coupled cluster CC2 energy : -109.3916742973176781
Iter. 6: Coupled cluster CC2 energy : -109.3915897007498046
Iter. 7: Coupled cluster CC2 energy : -109.3916086440093522
Iter. 8: Coupled cluster CC2 energy : -109.3916219993500363
Iter. 9: Coupled cluster CC2 energy : -109.3916179576473553
Iter. 10: Coupled cluster CC2 energy : -109.3916190121840515
Iter. 11: Coupled cluster CC2 energy : -109.3916184215703282
Iter. 12: Coupled cluster CC2 energy : -109.3916184767107040
Iter. 13: Coupled cluster CC2 energy : -109.3916184704246319
CC2 energy converged to within 0.10D-07 is -109.391618470425
Final 2-norm of the CC vector function: 2.19332734D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4858660686
Total MP2 energy: -109.3049276158
Total CC2 energy: -109.3916184704
+--------------------------------------------+
! 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 0.5414751461 14.7342882397
2 0.5503877048 14.9768113005
3 0.5881435272 16.0041994897
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.850143324359067
@@ 1 2 -108.841230765595597
@@ 1 3 -108.803474943208840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5686 %
Double Excitation Contribution : 20.4314 %
||T1||/||T2|| : 1.9734
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 | | 0.620160 |
| 5 5 | 1 2 | 140 | | -0.570186 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | -0.100366 |
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | -0.098984 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.185060 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | -0.098984 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.185060 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.143166 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091003 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.178402
Printed all double excitations greater than 0.090402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4649 %
Double Excitation Contribution : 13.5351 %
||T1||/||T2|| : 2.5275
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 | | -0.724137 |
| 5 5 | 1 2 | 140 | | -0.541150 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | -0.084400 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | 0.104500 |
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | -0.095970 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.107666 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.090621 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | -0.095969 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.107666 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.090622 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | -0.081033 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | -0.081032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.185973
Printed all double excitations greater than 0.073580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2586 %
Double Excitation Contribution : 42.7414 %
||T1||/||T2|| : 1.1574
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 | | 0.254801 |
| 2 2 | 1 1 | 82 | | 0.438874 |
| 3 3 | 1 1 | 97 | | 0.438870 |
| 5 5 | 1 2 | 140 | | -0.246425 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.269314 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.459551 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.269312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.151339
Printed all double excitations greater than 0.130754
--------------------------
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 0.5004630971 13.6182936186
2 0.5405065569 14.7079315870
3 0.6101229511 16.6022900370
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.891155373304386
@@ 1 2 -108.851111913553197
@@ 1 3 -108.781495519349079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6849 %
Double Excitation Contribution (+/-): 2.0830 % / 4.2321 %
||T1||/||T2|| : 3.8516
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 | | -0.394753 |
| 5 5 | 1 2 | 140 | | 0.860660 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.072144 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.073755 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.095659 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.072144 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.073755 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.095659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193582
Printed all double excitations greater than 0.050260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0069 %
Double Excitation Contribution (+/-): 1.6213 % / 2.3718 %
||T1||/||T2|| : 4.9034
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 | | 0.878010 |
| 5 5 | 1 2 | 140 | | 0.329766 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.041200 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.041200 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (+) 32797 | -0.048733 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.048431 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | (+) 34277 | -0.048733 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.048431 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.045650 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.054169 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.054169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0900 %
Double Excitation Contribution (+/-): 12.2162 % / 1.6939 %
||T1||/||T2|| : 2.4878
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 | | -0.617250 |
| 3 3 | 1 1 | 97 | | -0.617250 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.328776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.185569
Printed all double excitations greater than 0.074592
*******************************************************************************
--------------------------
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.***
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 0.4441301998 12.0853975055
2 0.5893112173 16.0359739539
3 0.6342725519 17.2594341027
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.947488270642651
@@ 2 2 -108.802307253099826
@@ 2 3 -108.757345918556155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1108 %
Double Excitation Contribution : 29.8892 %
||T1||/||T2|| : 1.5316
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 | | -0.211913 |
| 6 5 | 1 2 | 97 | | -0.787767 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.151187 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.199134 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.300191 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.251022 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.151513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.167464
Printed all double excitations greater than 0.109342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1750 %
Double Excitation Contribution : 6.8250 %
||T1||/||T2|| : 3.6949
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 | | 0.960548 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069603 |
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.072709 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.114007 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.106987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193054
Printed all double excitations greater than 0.052249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8820 %
Double Excitation Contribution : 12.1180 %
||T1||/||T2|| : 2.6930
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 | | -0.841730 |
| 6 5 | 1 2 | 97 | | 0.367036 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.098773 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.102848 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.114521 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.100991 |
| 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.070806 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.077597 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.112252 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.079392 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.075256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.187491
Printed all double excitations greater than 0.069622
*******************************************************************************
--------------------------
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.***
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 0.4071873236 11.0801307079
2 0.5739114296 15.6169244120
3 0.6186664795 16.8347712703
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.984431146824107
@@ 2 2 -108.817707040874367
@@ 2 3 -108.772951990967599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4608 %
Double Excitation Contribution (+/-): 1.8973 % / 5.6419 %
||T1||/||T2|| : 3.5020
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 | | -0.939692 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | 0.060011 |
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.073181 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | 0.059203 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.099900 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.095699 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.118884 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (+) 29365 | -0.057483 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | 0.084481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.054915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7599 %
Double Excitation Contribution (+/-): 0.7229 % / 1.5173 %
||T1||/||T2|| : 6.6061
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 | | 0.964267 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.033189 |
| 5 5 2 1 | 17 18 1 3 | 65 74 | (-) 34931 | 0.033972 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.047059 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.046926 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.050469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8388 %
Double Excitation Contribution (+/-): 1.6598 % / 4.5014 %
||T1||/||T2|| : 3.9026
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 | | -0.882799 |
| 6 5 | 1 2 | 97 | | 0.279461 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.125759 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.086766 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.086584 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.055906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049643
*******************************************************************************
--------------------------
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.***
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 0.4441302218 12.0853981033
2 0.5893112538 16.0359749475
3 0.6342723046 17.2594273741
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.947488248673480
@@ 3 2 -108.802307216583657
@@ 3 3 -108.757346165827713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1103 %
Double Excitation Contribution : 29.8897 %
||T1||/||T2|| : 1.5315
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 | | -0.211907 |
| 7 5 | 1 2 | 97 | | -0.787765 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.151189 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.251022 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.151512 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.300199 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.199133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.167464
Printed all double excitations greater than 0.109343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1751 %
Double Excitation Contribution : 6.8249 %
||T1||/||T2|| : 3.6949
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 | | 0.960548 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069604 |
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.072710 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.106986 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.114006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193054
Printed all double excitations greater than 0.052249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8814 %
Double Excitation Contribution : 12.1186 %
||T1||/||T2|| : 2.6929
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 | | 0.841730 |
| 7 5 | 1 2 | 97 | | -0.367028 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.112251 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.100994 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.077599 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.114530 |
| 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | -0.070807 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.102850 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.098775 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.075258 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.079393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.187490
Printed all double excitations greater than 0.069624
*******************************************************************************
--------------------------
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.***
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 0.4071855519 11.0800824965
2 0.5739113637 15.6169226203
3 0.6186668804 16.8347821807
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.984432918559747
@@ 3 2 -108.817707106716682
@@ 3 3 -108.772951590019190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4608 %
Double Excitation Contribution (+/-): 1.8973 % / 5.6418 %
||T1||/||T2|| : 3.5020
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 | | 0.939693 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.060014 |
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.073176 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.118885 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.084483 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.099891 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.059207 |
| 8 6 1 1 | 1 7 3 3 | 17 39 | (+) 48677 | -0.057485 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.095698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.054915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7599 %
Double Excitation Contribution (+/-): 0.7228 % / 1.5173 %
||T1||/||T2|| : 6.6061
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 | | 0.964266 |
+-----------------------------------------------------------------------------+
| 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.033189 |
| 5 6 3 2 | 1 2 1 1 | 57 86 | (-) 36291 | 0.033972 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.050469 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.047059 |
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.046925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8391 %
Double Excitation Contribution (+/-): 1.6598 % / 4.5011 %
||T1||/||T2|| : 3.9027
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 | | -0.882805 |
| 7 5 | 1 2 | 97 | | 0.279465 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.055906 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.086586 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.125739 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.086764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.193741
Printed all double excitations greater than 0.049642
*******************************************************************************
--------------------------
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 0.6073634244 16.5271994958
2 0.6160612932 16.7638805451
3 0.7419813634 20.1903399559
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.784255046045942
@@ 4 2 -108.775557177264787
@@ 4 3 -108.649637107033143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5773 %
Double Excitation Contribution : 49.4227 %
||T1||/||T2|| : 1.0116
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 | | -0.486878 |
| 3 2 | 1 1 | 25 | | -0.486878 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.352857 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.304990 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.352857 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.304989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.142236
Printed all double excitations greater than 0.140602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3234 %
Double Excitation Contribution : 48.6766 %
||T1||/||T2|| : 1.0268
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 | | -0.490678 |
| 3 2 | 1 1 | 25 | | 0.490664 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.327582 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.327582 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.327594 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.327593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.143281
Printed all double excitations greater than 0.139537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011284 |
| 3 2 | 5 1 | 29 | | -0.011282 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499920 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499939 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499926 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003302
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.
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 0.6147285882 16.7276157988
2 0.6150870405 16.7373697808
3 0.7425115136 20.2047660781
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.776889882207158
@@ 4 2 -108.776531429955185
@@ 4 3 -108.649106956780216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5496 %
Double Excitation Contribution (+/-): 1.0025 % / 16.4479 %
||T1||/||T2|| : 2.1750
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 | | 0.623037 |
| 3 2 | 1 1 | 25 | | 0.622875 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.204813 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.172012 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.204875 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.172057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.181714
Printed all double excitations greater than 0.083547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8906 %
Double Excitation Contribution (+/-): 0.9933 % / 19.1161 %
||T1||/||T2|| : 1.9932
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 | | -0.612460 |
| 3 2 | 1 1 | 25 | | 0.612020 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.234864 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.170502 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.235008 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.170623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.178763
Printed all double excitations greater than 0.089687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0369 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9629 %
||T1||/||T2|| : 0.0192
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 | | 0.004539 |
| 2 3 | 2 1 | 41 | | -0.005711 |
| 2 3 | 5 1 | 44 | | 0.010345 |
| 3 2 | 1 1 | 25 | | 0.004541 |
| 3 2 | 2 1 | 26 | | -0.005720 |
| 3 2 | 5 1 | 29 | | 0.010345 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.456102 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.540457 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.455852 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.540095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003844
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
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.101
Start vector guessed from diagonal
... selected element no. 85
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 0.3172913099 8.6339357399
2 0.3490477572 9.4980726286
3 0.4088467536 11.1252860959
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.074327160533656
@@ 5 2 -109.042570713232180
@@ 5 3 -108.982771716798467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1871 %
Double Excitation Contribution : 3.8129 %
||T1||/||T2|| : 5.0227
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 | | 0.689583 |
| 7 3 | 1 1 | 101 | | -0.689583 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.046048 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.046048 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.052377 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.052377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6216 %
Double Excitation Contribution : 5.3784 %
||T1||/||T2|| : 4.1944
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 | | 0.715522 |
| 6 2 | 1 1 | 85 | | -0.450069 |
| 7 3 | 1 1 | 101 | | -0.450069 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.078283 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.080080 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.080080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5506 %
Double Excitation Contribution : 7.4494 %
||T1||/||T2|| : 3.5248
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 | | 0.198568 |
| 5 1 | 1 3 | 57 | | 0.931231 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.116211 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.114512 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.114512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054587
*******************************************************************************
--------------------------
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.101
Start vector guessed from diagonal
... selected element no. 85
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 0.1862648107 5.0685233294
2 0.2388868695 6.5004423884
3 0.3168167743 8.6210229693
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.205353659699981
@@ 5 2 -109.152731600935113
@@ 5 3 -109.074801696138024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1329 %
Double Excitation Contribution (+/-): 0.3064 % / 0.5606 %
||T1||/||T2|| : 10.6926
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 | | 0.682891 |
| 7 3 | 1 1 | 101 | | 0.682891 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.018910 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.018910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.2345 % / 0.6770 %
||T1||/||T2|| : 10.4262
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 | | 0.696404 |
| 7 3 | 1 1 | 101 | | -0.696404 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.020079 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.020079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4081 %
Double Excitation Contribution (+/-): 0.5177 % / 1.0742 %
||T1||/||T2|| : 7.8625
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 | | 0.948958 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043165 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043165 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035683 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025234
*******************************************************************************
--------------------------
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 0.2697303540 7.3397362969
2 0.4026606289 10.9569530797
3 0.6073177660 16.5259570691
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.121888116383346
@@ 6 2 -108.988957841508338
@@ 6 3 -108.784300704389537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8972 %
Double Excitation Contribution : 7.1028 %
||T1||/||T2|| : 3.6165
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 | | 0.946171 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.092618 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.109557 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.131562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192766
Printed all double excitations greater than 0.053302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5265 %
Double Excitation Contribution : 3.4735 %
||T1||/||T2|| : 5.2716
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 | | 0.965053 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.037929 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.042790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0106 %
Double Excitation Contribution : 21.9894 %
||T1||/||T2|| : 1.8835
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 | | -0.204160 |
| 6 1 | 1 2 | 17 | | -0.779476 |
| 6 1 | 1 3 | 33 | | 0.292790 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.128732 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.216713 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.300688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.176647
Printed all double excitations greater than 0.093786
*******************************************************************************
--------------------------
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 0.2359407991 6.4202757355
2 0.3615072501 9.8371126775
3 0.6022469176 16.3879722635
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.155677671312304
@@ 6 2 -109.030111220311383
@@ 6 3 -108.789371552844429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0380 %
Double Excitation Contribution (+/-): 0.6042 % / 1.3578 %
||T1||/||T2|| : 7.0688
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 | | 0.967587 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.035434 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.034771 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052681 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029942 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041019 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9836 %
Double Excitation Contribution (+/-): 0.2491 % / 0.7673 %
||T1||/||T2|| : 9.8684
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 | | 0.967999 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004603 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017892 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004487 |
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.009496 |
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.011278 |
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.015974 |
| 5 2 1 1 | 6 8 2 3 | 34 38 | (-) 6324 | 0.008533 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.009276 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.013749 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.004914 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.008043 |
| 1 2 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | 0.004474 |
| 1 2 5 1 | 7 4 1 2 | 123 19 | (-) 3183 | -0.004039 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007967 |
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005467 |
| 1 2 5 1 | 12 4 1 2 | 128 19 | (-) 3188 | -0.004403 |
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004565 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007967 |
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004565 |
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.006383 |
| 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.004701 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.008788 |
| 1 2 5 1 | 3 8 2 3 | 146 38 | (-) 6436 | -0.004794 |
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004541 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.005126 |
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004784 |
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005831 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007354 |
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004439 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.010297 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.010469 |
| 5 1 1 2 | 1 22 2 1 | 29 67 | (+) 11249 | -0.004533 |
| 5 1 1 2 | 1 22 2 1 | 29 67 | (-) 11249 | -0.005065 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.011766 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.013479 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.017011 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.017615 |
| 5 1 1 2 | 4 22 2 1 | 32 67 | (+) 11252 | 0.009240 |
| 5 1 1 2 | 4 22 2 1 | 32 67 | (-) 11252 | 0.011352 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.013822 |
| 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.004463 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006448 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007805 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.009814 |
| 7 1 3 2 | 7 11 1 1 | 107 56 | (-) 9457 | -0.004695 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.012457 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.017076 |
| 7 1 3 2 | 10 11 1 1 | 110 56 | (-) 9460 | 0.009510 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.018268 |
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004522 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004638 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004856 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004892 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005825 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.006419 |
| 5 6 1 5 | 27 1 3 2 | 83 97 | (-) 16403 | -0.004057 |
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004219 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004597 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004500 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010209 |
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004367 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.004874 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007479 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006127 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005193 |
| 6 1 1 1 | 4 19 3 3 | 36 73 | (+) 27284 | 0.004284 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.004303 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004312 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004190 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.015680 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004450 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.004077 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004877 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.006393 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004530 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004218 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.005003 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.004516 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.006032 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.007606 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004447 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007631 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005196 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.011498 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.012348 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004567 |
| 2 1 5 1 | 13 17 1 3 | 97 71 | (+) 27117 | -0.008968 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | -0.005888 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006578 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005888 |
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.005134 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.006714 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004877 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | 0.004925 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005455 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004687 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.008622 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004542 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004567 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007645 |
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004969 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.009102 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.004176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.004033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6405 %
Double Excitation Contribution (+/-): 1.0856 % / 4.2739 %
||T1||/||T2|| : 4.2022
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 | | -0.911518 |
| 6 1 | 1 3 | 33 | | 0.242033 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.078852 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.122563 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.074622 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.072033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046301
*******************************************************************************
--------------------------
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 0.2697303540 7.3397362969
2 0.4026606289 10.9569530797
3 0.6073177660 16.5259570691
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.121888116383346
@@ 7 2 -108.988957841508338
@@ 7 3 -108.784300704389523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8972 %
Double Excitation Contribution : 7.1028 %
||T1||/||T2|| : 3.6165
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 | | 0.946171 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.092618 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.131562 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.109557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192766
Printed all double excitations greater than 0.053302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5265 %
Double Excitation Contribution : 3.4735 %
||T1||/||T2|| : 5.2716
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 | | 0.965053 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.037929 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.042790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0106 %
Double Excitation Contribution : 21.9894 %
||T1||/||T2|| : 1.8835
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 | | -0.204160 |
| 7 1 | 1 2 | 17 | | -0.779476 |
| 7 1 | 1 3 | 33 | | 0.292790 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.128732 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.300688 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.216713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.176647
Printed all double excitations greater than 0.093786
*******************************************************************************
--------------------------
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 0.2359407991 6.4202757355
2 0.3615072501 9.8371126775
3 0.6022469176 16.3879722635
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.155677671312304
@@ 7 2 -109.030111220311369
@@ 7 3 -108.789371552844429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0380 %
Double Excitation Contribution (+/-): 0.6042 % / 1.3578 %
||T1||/||T2|| : 7.0688
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 | | 0.967587 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.035434 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.034771 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029942 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041019 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041260 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9836 %
Double Excitation Contribution (+/-): 0.2491 % / 0.7673 %
||T1||/||T2|| : 9.8684
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 | | 0.967999 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004603 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017892 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004487 |
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.009496 |
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.011278 |
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.015974 |
| 5 3 1 1 | 14 8 2 3 | 42 38 | (-) 6332 | 0.008533 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.009276 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.013749 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.004914 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.008043 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007967 |
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004565 |
| 1 3 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004474 |
| 1 3 5 1 | 15 4 1 2 | 131 19 | (-) 3191 | -0.004039 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007967 |
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005467 |
| 1 3 5 1 | 20 4 1 2 | 136 19 | (-) 3196 | -0.004403 |
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.004565 |
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.006383 |
| 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.004701 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.008788 |
| 1 3 5 1 | 11 8 2 3 | 154 38 | (-) 6444 | -0.004794 |
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004541 |
| 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004892 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.006419 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006448 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.009814 |
| 5 1 1 3 | 9 14 2 1 | 37 67 | (-) 11257 | -0.004695 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.012457 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.017076 |
| 5 1 1 3 | 12 14 2 1 | 40 67 | (-) 11260 | 0.009510 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.018268 |
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004522 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007805 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004638 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.010469 |
| 7 1 3 3 | 15 3 1 1 | 115 56 | (-) 9465 | -0.005065 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.013479 |
| 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.004463 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.017615 |
| 1 1 5 3 | 2 3 1 1 | 118 56 | (-) 9468 | 0.011352 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.009102 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.013822 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.005126 |
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004784 |
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005831 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007354 |
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004439 |
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004219 |
| 6 7 2 5 | 7 1 1 2 | 91 97 | (-) 16411 | -0.004057 |
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.005134 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004877 |
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | 0.004925 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004597 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004500 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010209 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.015680 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005888 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004450 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.004077 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004877 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.006393 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004530 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004218 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.005003 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.004516 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006127 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005193 |
| 7 2 1 2 | 4 4 1 1 | 4 85 | (+) 36600 | 0.004284 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.006714 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.007606 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004447 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.006032 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007631 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005196 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.011498 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.012348 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004567 |
| 5 2 3 2 | 9 2 1 1 | 65 83 | (+) 36433 | -0.008968 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.004303 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | 0.005888 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006578 |
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004367 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.004874 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007479 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004312 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004190 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.004176 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005455 |
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004856 |
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005825 |
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004969 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004687 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.008622 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004542 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004567 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007645 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.010297 |
| 4 1 5 2 | 1 18 2 1 | 65 63 | (+) 50587 | 0.004533 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.011766 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.017011 |
| 4 1 5 2 | 4 18 2 1 | 68 63 | (+) 50590 | -0.009240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.004033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6405 %
Double Excitation Contribution (+/-): 1.0856 % / 4.2739 %
||T1||/||T2|| : 4.2022
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 | | -0.911518 |
| 7 1 | 1 3 | 33 | | 0.242033 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.078852 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.074622 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.072033 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.122563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046301
*******************************************************************************
--------------------------
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. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2839576271 7.7268800911
2 0.3172915435 8.6339420958
3 0.7554787079 20.5576213838
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.107660843297737
@@ 8 2 -109.074326926958378
@@ 8 3 -108.636139762499582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8375 %
Double Excitation Contribution : 3.1625 %
||T1||/||T2|| : 5.5336
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 | | -0.690678 |
| 7 2 | 1 1 | 25 | | 0.690679 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.042550 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.038142 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.038142 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.042550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1872 %
Double Excitation Contribution : 3.8128 %
||T1||/||T2|| : 5.0227
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 | | 0.689584 |
| 7 2 | 1 1 | 25 | | 0.689584 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.044544 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.044543 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.052376 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.052376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9369 %
Double Excitation Contribution : 10.0631 %
||T1||/||T2|| : 2.9895
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 | | 0.662863 |
| 7 2 | 2 1 | 26 | | 0.662896 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.101560 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.116420 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.116420 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.101558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.189670
Printed all double excitations greater than 0.063445
*******************************************************************************
--------------------------
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. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2388845768 6.5003800003
2 0.2803327882 7.6282432065
3 0.7543348080 20.5264942831
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.152733893654769
@@ 8 2 -109.111285682221080
@@ 8 3 -108.637283662437667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.2345 % / 0.6770 %
||T1||/||T2|| : 10.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696392 |
| 7 2 | 1 1 | 25 | | 0.696417 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.021127 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.021135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8126 %
Double Excitation Contribution (+/-): 0.2779 % / 0.9095 %
||T1||/||T2|| : 9.1224
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 | | -0.697498 |
| 7 2 | 1 1 | 25 | | 0.697505 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.024789 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.024788 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025906 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1022 %
Double Excitation Contribution (+/-): 0.6775 % / 2.2203 %
||T1||/||T2|| : 5.7887
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 | | 0.686068 |
| 7 2 | 2 1 | 26 | | 0.685849 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.046187 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.053684 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.053646 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.046219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034046
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 : -109.3916184704246319
Iter. 1: Coupled cluster CCSD energy : -108.7860120828266020
Iter. 2: Coupled cluster CCSD energy : -109.0835258460265891
Iter. 3: Coupled cluster CCSD energy : -109.0877364756635046
Iter. 4: Coupled cluster CCSD energy : -109.0993740302108819
Iter. 5: Coupled cluster CCSD energy : -109.1075306453750500
Iter. 6: Coupled cluster CCSD energy : -109.1120873068760488
Iter. 7: Coupled cluster CCSD energy : -109.1130790085295388
Iter. 8: Coupled cluster CCSD energy : -109.1135867996823805
Iter. 9: Coupled cluster CCSD energy : -109.1137557292503004
Iter. 10: Coupled cluster CCSD energy : -109.1136451938570531
Iter. 11: Coupled cluster CCSD energy : -109.1136805316914717
Iter. 12: Coupled cluster CCSD energy : -109.1136848758401356
Iter. 13: Coupled cluster CCSD energy : -109.1136874274171333
Iter. 14: Coupled cluster CCSD energy : -109.1136880769277724
Iter. 15: Coupled cluster CCSD energy : -109.1136903778331373
Iter. 16: Coupled cluster CCSD energy : -109.1136910748757742
Iter. 17: Coupled cluster CCSD energy : -109.1136912127844454
Iter. 18: Coupled cluster CCSD energy : -109.1136910818623988
Iter. 19: Coupled cluster CCSD energy : -109.1136911683044559
Iter. 20: Coupled cluster CCSD energy : -109.1136911797978684
Iter. 21: Coupled cluster CCSD energy : -109.1136912045834606
Iter. 22: Coupled cluster CCSD energy : -109.1136912124708260
CCSD energy converged to within 0.10D-07 is -109.113691212471
Final 2-norm of the CC vector function: 2.05279666D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4858660686
Total RSTAR energy: -109.3916184704
Total CCSD energy: -109.1136912125
+--------------------------------------------+
! 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 0.1998231760 5.4374652162
2 0.2669995136 7.2654263479
3 0.3260116030 8.8712269861
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.913868036471484
@@ 1 2 -108.846691698891377
@@ 1 3 -108.787679609470956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1464 %
Double Excitation Contribution : 98.8536 %
||T1||/||T2|| : 0.1077
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 | | -0.065254 |
| 2 2 | 2 1 | 83 | | -0.026370 |
| 3 3 | 1 1 | 97 | | -0.065253 |
| 3 3 | 2 1 | 98 | | -0.026371 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399911 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.213815 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399912 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.706918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.021414
Printed all double excitations greater than 0.198850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0382 %
Double Excitation Contribution : 99.9618 %
||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 | | -0.013216 |
| 2 2 | 11 1 | 92 | | 0.004002 |
| 3 3 | 5 1 | 101 | | -0.013217 |
| 3 3 | 11 1 | 107 | | 0.004002 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282998 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.566008 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.283011 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.283004 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.566008 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.283005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.003909
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1295 %
Double Excitation Contribution : 93.8705 %
||T1||/||T2|| : 0.2555
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 | | -0.158794 |
| 2 2 | 2 1 | 83 | | -0.056039 |
| 3 3 | 1 1 | 97 | | 0.158794 |
| 3 3 | 2 1 | 98 | | 0.056038 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.224461 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.224462 |
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.601045 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.601044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.049516
Printed all double excitations greater than 0.193774
--------------------------
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 0.3467167124 9.4346416736
2 0.3933593575 10.7038526093
3 0.4989540435 13.5772301795
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.766974500053038
@@ 1 2 -108.720331854979165
@@ 1 3 -108.614737169018596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7127 %
Double Excitation Contribution (+/-): 0.1582 % / 96.1291 %
||T1||/||T2|| : 0.1964
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 | | -0.179144 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.665793 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.665793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.038537
Printed all double excitations greater than 0.196252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7867 %
Double Excitation Contribution (+/-): 65.2628 % / 28.9505 %
||T1||/||T2|| : 0.2478
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 | | -0.057909 |
| 5 5 | 1 2 | 140 | | 0.217889 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.281187 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.365379 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.281187 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.365379 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.690383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.048111
Printed all double excitations greater than 0.194127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5035 %
Double Excitation Contribution (+/-): 0.9404 % / 3.5561 %
||T1||/||T2|| : 4.6086
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 | | -0.484765 |
| 5 5 | 1 2 | 140 | | 0.807366 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.066666 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.058932 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.066666 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.058932 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.078361 |
| 5 6 2 1 | 1 1 1 2 | 49 17 | (-) 44897 | -0.062027 |
| 5 7 3 1 | 1 1 1 2 | 57 17 | (-) 51872 | -0.062027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042410
*******************************************************************************
--------------------------
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 0.3143101774 8.5528149973
2 0.3460831857 9.4174025351
3 0.4002972425 10.8926420631
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.799381035109150
@@ 2 2 -108.767608026757216
@@ 2 3 -108.713393969999700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0259 %
Double Excitation Contribution : 88.9741 %
||T1||/||T2|| : 0.3520
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 | | -0.106533 |
| 6 5 | 1 2 | 97 | | -0.304477 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.703735 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.196630 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.529105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.066410
Printed all double excitations greater than 0.188652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0349 %
Double Excitation Contribution : 99.9651 %
||T1||/||T2|| : 0.0187
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 | | 0.005636 |
| 1 2 | 8 1 | 53 | | 0.008244 |
| 2 1 | 5 3 | 35 | | -0.010967 |
| 4 3 | 1 1 | 73 | | -0.005635 |
| 4 3 | 2 1 | 74 | | -0.008243 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.461090 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.461083 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.461087 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.461082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.003735
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3886 %
Double Excitation Contribution : 95.6114 %
||T1||/||T2|| : 0.2142
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 | | 0.056417 |
| 2 1 | 1 3 | 31 | | 0.055771 |
| 6 5 | 1 2 | 97 | | 0.188504 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.375350 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.798891 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.269870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.041898
Printed all double excitations greater than 0.195562
*******************************************************************************
--------------------------
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 0.2658851949 7.2351041945
2 0.3310308788 9.0078084285
3 0.3367918091 9.1645713150
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.847806017556991
@@ 2 2 -108.782660333666371
@@ 2 3 -108.776899403412727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0125 %
Double Excitation Contribution (+/-): 3.1010 % / 94.8865 %
||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 | | 0.122683 |
| 2 1 | 2 3 | 32 | | 0.043928 |
| 2 1 | 3 3 | 33 | | 0.039232 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.205349 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.618155 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
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 : 9.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4143 %
Double Excitation Contribution (+/-): 24.3589 % / 44.2268 %
||T1||/||T2|| : 0.6768
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 | | -0.544819 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.251477 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.482355 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.490990 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.289152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.112097
Printed all double excitations greater than 0.165633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2456 %
Double Excitation Contribution (+/-): 0.1525 % / 99.6019 %
||T1||/||T2|| : 0.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 48 | | -0.026482 |
| 1 2 | 8 1 | 53 | | -0.011467 |
| 1 2 | 9 1 | 54 | | 0.010488 |
| 2 1 | 5 3 | 35 | | -0.022278 |
| 4 3 | 1 1 | 73 | | 0.026482 |
| 4 3 | 2 1 | 74 | | 0.011467 |
| 4 3 | 3 1 | 75 | | 0.010488 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.477928 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.477893 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.477915 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.477932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.009912
Printed all double excitations greater than 0.199754
*******************************************************************************
--------------------------
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 0.3143101983 8.5528155669
2 0.3460831406 9.4174013085
3 0.4002971497 10.8926395399
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.799381014176319
@@ 3 2 -108.767608071830907
@@ 3 3 -108.713394062725911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0259 %
Double Excitation Contribution : 88.9741 %
||T1||/||T2|| : 0.3520
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 | | -0.106533 |
| 7 5 | 1 2 | 97 | | -0.304477 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.196631 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.703735 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.529105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.066410
Printed all double excitations greater than 0.188652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0349 %
Double Excitation Contribution : 99.9651 %
||T1||/||T2|| : 0.0187
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 | | 0.005638 |
| 1 3 | 8 1 | 61 | | 0.008243 |
| 3 1 | 5 3 | 35 | | 0.010967 |
| 4 2 | 1 1 | 46 | | 0.005634 |
| 4 2 | 2 1 | 47 | | 0.008244 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.461079 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.461106 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.461075 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.461082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.003735
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3886 %
Double Excitation Contribution : 95.6114 %
||T1||/||T2|| : 0.2142
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 | | -0.056417 |
| 3 1 | 1 3 | 31 | | -0.055772 |
| 7 5 | 1 2 | 97 | | -0.188504 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.375352 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.269869 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.798891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.041898
Printed all double excitations greater than 0.195562
*******************************************************************************
--------------------------
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 0.2658851949 7.2351041941
2 0.3310308739 9.0078082948
3 0.3367918053 9.1645712122
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.847806017574698
@@ 3 2 -108.782660338581081
@@ 3 3 -108.776899407192175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0125 %
Double Excitation Contribution (+/-): 3.1010 % / 94.8865 %
||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 | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.122683 |
| 3 1 | 2 3 | 32 | | 0.043928 |
| 3 1 | 3 3 | 33 | | 0.039232 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.205349 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.618155 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
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 : 9.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4143 %
Double Excitation Contribution (+/-): 24.3589 % / 44.2268 %
||T1||/||T2|| : 0.6768
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 | | 0.544819 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.490991 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.251476 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.482355 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.289151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.112097
Printed all double excitations greater than 0.165633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2456 %
Double Excitation Contribution (+/-): 0.1525 % / 99.6019 %
||T1||/||T2|| : 0.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 56 | | -0.026482 |
| 1 3 | 8 1 | 61 | | -0.011467 |
| 1 3 | 9 1 | 62 | | 0.010488 |
| 3 1 | 5 3 | 35 | | 0.022278 |
| 4 2 | 1 1 | 46 | | -0.026480 |
| 4 2 | 2 1 | 47 | | -0.011467 |
| 4 2 | 3 1 | 48 | | -0.010488 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.477926 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.477912 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.477911 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.477917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.009912
Printed all double excitations greater than 0.199754
*******************************************************************************
--------------------------
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 0.2669994510 7.2654246438
2 0.3260110772 8.8712126790
3 0.3443728715 9.3708625190
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.846691761516425
@@ 4 2 -108.787680135247143
@@ 4 3 -108.769318340929132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0289 %
Double Excitation Contribution : 99.9711 %
||T1||/||T2|| : 0.0170
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 | | 0.011500 |
| 2 3 | 11 1 | 50 | | -0.003482 |
| 3 2 | 5 1 | 29 | | -0.011500 |
| 3 2 | 11 1 | 35 | | 0.003482 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.492521 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.492521 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.492521 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.492521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.003402
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4525 %
Double Excitation Contribution : 96.5475 %
||T1||/||T2|| : 0.1891
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 | | -0.119177 |
| 2 3 | 2 1 | 41 | | -0.042057 |
| 3 2 | 1 1 | 25 | | -0.119177 |
| 3 2 | 2 1 | 26 | | -0.042057 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.213845 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.464776 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.437351 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.464776 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.437351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.037162
Printed all double excitations greater than 0.196517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||T1||/||T2|| : 0.0193
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 | | -0.011281 |
| 2 3 | 5 1 | 44 | | -0.006006 |
| 3 2 | 1 1 | 25 | | -0.011281 |
| 3 2 | 5 1 | 29 | | -0.006006 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.476390 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.509296 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.476390 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.509296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.003852
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
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 0.2016132652 5.4861760211
2 0.2632474641 7.1633278875
3 0.3556890874 9.6787924167
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.912077947275463
@@ 4 2 -108.850443748385274
@@ 4 3 -108.758002125063655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2202 %
Double Excitation Contribution (+/-): 0.0695 % / 99.7103 %
||T1||/||T2|| : 0.0470
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 | | 0.028064 |
| 2 3 | 5 1 | 44 | | 0.011089 |
| 3 2 | 1 1 | 25 | | 0.028064 |
| 3 2 | 5 1 | 29 | | 0.011089 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.485454 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483586 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.485454 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.009385
Printed all double excitations greater than 0.199780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7740 %
Double Excitation Contribution (+/-): 0.1544 % / 99.0716 %
||T1||/||T2|| : 0.0883
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 | | -0.057822 |
| 3 2 | 1 1 | 25 | | 0.057822 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.489940 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479576 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.489940 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.479576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.017596
Printed all double excitations greater than 0.199224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3469 %
Double Excitation Contribution (+/-): 10.6784 % / 81.9747 %
||T1||/||T2|| : 0.2816
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 | | 0.174271 |
| 2 3 | 2 1 | 41 | | 0.062716 |
| 3 2 | 1 1 | 25 | | -0.174271 |
| 3 2 | 2 1 | 26 | | -0.062716 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.266658 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394345 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.212545 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.402681 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.212546 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394345 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.402681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.054210
Printed all double excitations greater than 0.192513
*******************************************************************************
--------------------------
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 0.1713822482 4.6635482026
2 0.2385345448 6.4908551447
3 0.5226100611 14.2209431634
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.942308964269699
@@ 5 2 -108.875156667715544
@@ 5 3 -108.591081151415196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9754 %
Double Excitation Contribution : 6.0246 %
||T1||/||T2|| : 3.9495
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 | | 0.679580 |
| 7 3 | 1 1 | 101 | | -0.679580 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.052517 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.097606 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.097606 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.052517 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.062724 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.062724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193882
Printed all double excitations greater than 0.049090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4589 %
Double Excitation Contribution : 5.5411 %
||T1||/||T2|| : 4.1288
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 | | 0.727322 |
| 6 2 | 1 1 | 85 | | -0.435910 |
| 7 3 | 1 1 | 101 | | -0.435910 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.072110 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.059807 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.059807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194380
Printed all double excitations greater than 0.047079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9068 %
Double Excitation Contribution : 8.0932 %
||T1||/||T2|| : 3.3699
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 | | 0.274547 |
| 5 1 | 1 3 | 57 | | 0.568143 |
| 5 1 | 2 3 | 58 | | 0.460968 |
| 6 2 | 1 1 | 85 | | 0.344858 |
| 7 3 | 1 1 | 101 | | 0.344858 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.060487 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103799 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.076557 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.076557 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.089422 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.089422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.191736
Printed all double excitations greater than 0.056897
*******************************************************************************
--------------------------
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 -0.0090621534 -0.2465937378
2 0.0812669632 2.2113865602
3 0.2051931183 5.5835887785
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.122753365867425
@@ 5 2 -109.032424249234609
@@ 5 3 -108.908498094201605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4443 %
Double Excitation Contribution (+/-): 0.1569 % / 0.3988 %
||T1||/||T2|| : 13.3768
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 | | 0.685702 |
| 7 3 | 1 1 | 101 | | 0.685702 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003598 |
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003846 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003718 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003103 |
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003598 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008171 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004505 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003239 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006576 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004617 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008171 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006576 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004505 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003239 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004617 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003846 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003718 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003103 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.004372 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003007 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005572 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003828 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003399 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.005796 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003486 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003007 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005572 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003399 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003486 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004124 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003800 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006732 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004372 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005736 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004247 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.005796 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006355 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004434 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003828 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003232 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003232 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003044 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010341 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006202 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003239 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006676 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010341 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006676 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003041 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005015 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003882 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003007 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003356 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007800 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003342 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003041 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010655 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004185 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006355 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006266 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004463 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003235 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010538 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003108 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004606 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005347 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006564 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003418 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010538 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004606 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005347 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003873 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010341 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006676 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003044 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010341 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006202 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003239 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006676 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005015 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003882 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003007 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003356 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007800 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003041 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003342 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003041 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010538 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004606 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005347 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.006355 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006266 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004463 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004185 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003235 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006564 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003418 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005347 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010655 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010538 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003108 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004606 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003873 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006732 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005736 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004247 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006355 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004434 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004124 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.002982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2703 %
Double Excitation Contribution (+/-): 0.0852 % / 0.6445 %
||T1||/||T2|| : 11.6640
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 | | 0.696797 |
| 7 3 | 1 1 | 101 | | -0.696797 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.022348 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.022348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0829 %
Double Excitation Contribution (+/-): 0.1361 % / 0.7810 %
||T1||/||T2|| : 10.3943
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 | | 0.946394 |
| 5 1 | 2 3 | 58 | | -0.221544 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025718 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019153
*******************************************************************************
--------------------------
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 0.1662198861 4.5230731843
2 0.2628162068 7.1515927788
3 0.5231069591 14.2344644478
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.947471326359732
@@ 6 2 -108.850875005708076
@@ 6 3 -108.590584253340964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5242 %
Double Excitation Contribution : 5.4758 %
||T1||/||T2|| : 4.1548
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 | | 0.960926 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062720 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054694 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.049824 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.100087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5681 %
Double Excitation Contribution : 4.4319 %
||T1||/||T2|| : 4.6437
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 | | 0.953702 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.044666 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.044283 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.053579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4762 %
Double Excitation Contribution : 43.5238 %
||T1||/||T2|| : 1.1391
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 | | -0.163187 |
| 6 1 | 1 2 | 17 | | -0.712691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.176067 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.469768 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.295481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.150301
Printed all double excitations greater than 0.131945
*******************************************************************************
--------------------------
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 0.1187058298 3.2301499425
2 0.2151251846 5.8538540527
3 0.5380030529 14.6398077775
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.994985382676120
@@ 6 2 -108.898566027823477
@@ 6 3 -108.575688159610664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8888 %
Double Excitation Contribution (+/-): 0.1227 % / 0.9885 %
||T1||/||T2|| : 9.4337
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 | | 0.970789 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031823 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029089 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0100 %
Double Excitation Contribution (+/-): 0.1094 % / 0.8806 %
||T1||/||T2|| : 10.0003
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 | | 0.956531 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022469 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3793 %
Double Excitation Contribution (+/-): 0.1272 % / 8.4935 %
||T1||/||T2|| : 3.2558
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 | | -0.933047 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072165 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.130008 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.076385 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.180861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058722
*******************************************************************************
--------------------------
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 0.1662198861 4.5230731843
2 0.2628162068 7.1515927788
3 0.5231069591 14.2344644478
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.947471326359732
@@ 7 2 -108.850875005708076
@@ 7 3 -108.590584253340950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5242 %
Double Excitation Contribution : 5.4758 %
||T1||/||T2|| : 4.1548
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 | | 0.960926 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062720 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.049824 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.100087 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5681 %
Double Excitation Contribution : 4.4319 %
||T1||/||T2|| : 4.6437
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 | | 0.953702 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.044666 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.044283 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.053579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4762 %
Double Excitation Contribution : 43.5238 %
||T1||/||T2|| : 1.1391
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 | | -0.163187 |
| 7 1 | 1 2 | 17 | | -0.712691 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.469768 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.176067 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.295481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.150301
Printed all double excitations greater than 0.131945
*******************************************************************************
--------------------------
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 0.1187058298 3.2301499425
2 0.2151251846 5.8538540527
3 0.5380030529 14.6398077775
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.994985382676106
@@ 7 2 -108.898566027823463
@@ 7 3 -108.575688159610664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8888 %
Double Excitation Contribution (+/-): 0.1227 % / 0.9885 %
||T1||/||T2|| : 9.4337
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 | | 0.970789 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029089 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023048 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0100 %
Double Excitation Contribution (+/-): 0.1094 % / 0.8806 %
||T1||/||T2|| : 10.0003
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 | | 0.956531 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022469 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3793 %
Double Excitation Contribution (+/-): 0.1272 % / 8.4935 %
||T1||/||T2|| : 3.2558
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 | | -0.933047 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072165 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.130008 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.076385 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.180861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058722
*******************************************************************************
--------------------------
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 0.1472179020 4.0060028943
2 0.1713826898 4.6635602191
3 0.6705049671 18.2453682743
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.966473310455470
@@ 8 2 -108.942308522669393
@@ 8 3 -108.443186245377930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8652 %
Double Excitation Contribution : 4.1348 %
||T1||/||T2|| : 4.8151
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 | | -0.686004 |
| 7 2 | 1 1 | 25 | | 0.686004 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.047996 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.047996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9753 %
Double Excitation Contribution : 6.0247 %
||T1||/||T2|| : 3.9495
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 | | 0.679580 |
| 7 2 | 1 1 | 25 | | 0.679580 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.049417 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.053251 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.053251 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.049417 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.062726 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.062726 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.054784 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.054784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193882
Printed all double excitations greater than 0.049090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6358 %
Double Excitation Contribution : 22.3642 %
||T1||/||T2|| : 1.8632
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 | | 0.613315 |
| 7 2 | 2 1 | 26 | | 0.613323 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.199005 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.115597 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.115598 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.199003 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.183248 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.183247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.176222
Printed all double excitations greater than 0.094582
*******************************************************************************
--------------------------
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 0.0812672847 2.2113953084
2 0.1239771332 3.3735894056
3 0.6744795358 18.3535217898
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.032423927745882
@@ 8 2 -108.989714079239690
@@ 8 3 -108.439211676691556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2703 %
Double Excitation Contribution (+/-): 0.0852 % / 0.6444 %
||T1||/||T2|| : 11.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696796 |
| 7 2 | 1 1 | 25 | | 0.696796 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.009907 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006841 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005531 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.009907 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006841 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005531 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.004180 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005694 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003915 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.004180 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005694 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003915 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005506 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003586 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009617 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006301 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005271 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.016679 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008009 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008053 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.016679 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008009 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008053 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009617 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006301 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005271 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005506 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003586 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010741 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006785 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003431 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006359 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003776 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003780 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007135 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003596 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010872 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | -0.004315 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006067 |
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003589 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003583 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003590 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005099 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003504 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010719 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004638 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005441 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003868 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003431 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006359 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010741 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006785 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003776 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003780 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007135 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003596 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010719 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | -0.004315 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006067 |
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003589 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003583 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003504 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003590 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004638 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005441 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010872 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005099 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003868 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005301 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005140 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003694 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.013911 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006504 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006069 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005654 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.004310 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007024 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004846 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.004092 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003808 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005614 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003635 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004485 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006020 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003753 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005301 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005140 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003694 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004485 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006020 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.004092 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005614 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.013911 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006504 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006069 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005654 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003635 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007024 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003808 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.004310 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004846 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.003417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8184 %
Double Excitation Contribution (+/-): 0.0989 % / 1.0826 %
||T1||/||T2|| : 9.1451
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 | | -0.696604 |
| 7 2 | 1 1 | 25 | | 0.696604 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.023401 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023401 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.030666 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.030666 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.021801 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.021801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4776 %
Double Excitation Contribution (+/-): 2.0558 % / 6.4666 %
||T1||/||T2|| : 3.2762
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 | | 0.663541 |
| 7 2 | 2 1 | 26 | | 0.663518 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.089178 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.115916 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.092156 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.115913 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.089180 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.092158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191288
Printed all double excitations greater than 0.058386
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 : -109.1136912124708260
Iter. 1: Coupled cluster CC3 energy : -109.2281508967478914
Iter. 2: Coupled cluster CC3 energy : -109.1830552419023093
Iter. 3: Coupled cluster CC3 energy : -109.1865109755798500
Iter. 4: Coupled cluster CC3 energy : -109.1903501533605123
Iter. 5: Coupled cluster CC3 energy : -109.1928662164428232
Iter. 6: Coupled cluster CC3 energy : -109.1950627363068946
Iter. 7: Coupled cluster CC3 energy : -109.1964010255816504
Iter. 8: Coupled cluster CC3 energy : -109.1965731668848605
Iter. 9: Coupled cluster CC3 energy : -109.1966072308985218
Iter. 10: Coupled cluster CC3 energy : -109.1965899122488395
Iter. 11: Coupled cluster CC3 energy : -109.1966053065263793
Iter. 12: Coupled cluster CC3 energy : -109.1966136411039798
Iter. 13: Coupled cluster CC3 energy : -109.1966246371299576
Iter. 14: Coupled cluster CC3 energy : -109.1966288896951625
Iter. 15: Coupled cluster CC3 energy : -109.1966299056438743
Iter. 16: Coupled cluster CC3 energy : -109.1966302862961271
Iter. 17: Coupled cluster CC3 energy : -109.1966303046722544
Iter. 18: Coupled cluster CC3 energy : -109.1966302605033547
Iter. 19: Coupled cluster CC3 energy : -109.1966302806967093
Iter. 20: Coupled cluster CC3 energy : -109.1966302742587516
CC3 energy converged to within 0.10D-07 is -109.196630274259
Final 2-norm of the CC vector function: 3.60356741D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4858660686
Total RSTAR energy: -109.1136912125
Total CC3 energy: -109.1966302743
+--------------------------------------------+
! 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= 0.326012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1355230707 3.6877703448
2 0.2155878260 5.8664431643
3 0.2620995048 7.1320903271
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.061107203608273
@@ 1 2 -108.981042448259601
@@ 1 3 -108.934530769430836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8180 %
Double Excitation Contribution : 99.1820 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.054075 |
| 2 2 | 2 1 | 83 | | -0.022670 |
| 2 2 | 3 1 | 84 | | -0.018146 |
| 3 3 | 1 1 | 97 | | -0.054075 |
| 3 3 | 2 1 | 98 | | -0.022670 |
| 3 3 | 3 1 | 99 | | -0.018146 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399665 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240946 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399665 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210863 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210863 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.018088
Printed all double excitations greater than 0.199180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0351 %
Double Excitation Contribution : 99.9649 %
||T1||/||T2|| : 0.0187
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 | | -0.012609 |
| 2 2 | 11 1 | 92 | | 0.004014 |
| 3 3 | 5 1 | 101 | | -0.012609 |
| 3 3 | 11 1 | 107 | | 0.004014 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282498 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.565000 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282499 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282499 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.565001 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.003746
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1257 %
Double Excitation Contribution : 97.8743 %
||T1||/||T2|| : 0.1474
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 | | -0.090703 |
| 2 2 | 2 1 | 83 | | -0.035368 |
| 2 2 | 3 1 | 84 | | -0.029411 |
| 3 3 | 1 1 | 97 | | 0.090703 |
| 3 3 | 2 1 | 98 | | 0.035368 |
| 3 3 | 3 1 | 99 | | 0.029411 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.214861 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.214861 |
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.561047 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.561047 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.198922 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.198922 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.225872 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.225872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.029160
Printed all double excitations greater than 0.197863
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= 0.262100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138019 3.755687
2 0.217912 5.929695
3 0.264926 7.209011
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= 0.264926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137927 3.753184
2 0.217812 5.926961
3 0.264810 7.205837
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= 0.264810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137932 3.753308
2 0.217816 5.927074
3 0.264814 7.205966
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 -108.931815881955799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8393 %
Double Excitation Contribution : 99.1607 %
||T1||/||T2|| : 0.0920
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 | | -0.054993 |
| 2 2 | 2 1 | 83 | | -0.022942 |
| 3 3 | 1 1 | 97 | | -0.054993 |
| 3 3 | 2 1 | 98 | | -0.022942 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.399876 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240684 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.399876 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210452 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210452 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.018323
Printed all double excitations greater than 0.199159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9271 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 | | -0.012623 |
| 2 2 | 11 1 | 92 | | 0.004015 |
| 3 3 | 5 1 | 101 | | -0.012623 |
| 3 3 | 11 1 | 107 | | 0.004015 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282494 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.564990 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282494 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282494 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.564991 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.003750
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2817 %
Double Excitation Contribution : 97.7183 %
||T1||/||T2|| : 0.1528
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 | | -0.094347 |
| 2 2 | 2 1 | 83 | | -0.036284 |
| 3 3 | 1 1 | 97 | | 0.094347 |
| 3 3 | 2 1 | 98 | | 0.036284 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.215986 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.215986 |
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.564678 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.564678 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.215610 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.215610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.030211
Printed all double excitations greater than 0.197705
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= 0.217816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139678 3.800833
2 0.219453 5.971622
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= 0.219453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139616 3.799156
2 0.219397 5.970095
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 -108.977233328222226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8552 %
Double Excitation Contribution : 99.1448 %
||T1||/||T2|| : 0.0929
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 | | -0.055652 |
| 2 2 | 2 1 | 83 | | -0.023146 |
| 3 3 | 1 1 | 97 | | -0.055652 |
| 3 3 | 2 1 | 98 | | -0.023146 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400035 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240494 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400035 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.210143 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.210143 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.018496
Printed all double excitations greater than 0.199143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9701 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 | | -0.012631 |
| 2 2 | 11 1 | 92 | | 0.004015 |
| 3 3 | 5 1 | 101 | | -0.012631 |
| 3 3 | 11 1 | 107 | | 0.004015 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.282491 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.564983 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.282491 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.282491 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.564983 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.003752
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= 0.139616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142467 3.876723
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142384 3.874461
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.054246438422453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8796 %
Double Excitation Contribution : 99.1204 %
||T1||/||T2|| : 0.0942
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 | | -0.056638 |
| 2 2 | 2 1 | 83 | | -0.023450 |
| 3 3 | 1 1 | 97 | | -0.056638 |
| 3 3 | 2 1 | 98 | | -0.023450 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400319 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.240199 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400319 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.209655 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.209655 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.666533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.018757
Printed all double excitations greater than 0.199118
--------------------------
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= 0.498954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2463527521 6.7035993887
2 0.3133025971 8.5253973431
3 0.4654841778 12.6664688057
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.950277522154266
@@ 1 2 -108.883327677178983
@@ 1 3 -108.731146096460790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6090 %
Double Excitation Contribution (+/-): 0.2492 % / 97.1418 %
||T1||/||T2|| : 0.1637
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 | | -0.148114 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669478 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.032305
Printed all double excitations greater than 0.197374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1901 %
Double Excitation Contribution (+/-): 58.1036 % / 37.7063 %
||T1||/||T2|| : 0.2091
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 | | -0.061251 |
| 3 3 | 1 1 | 97 | | -0.061251 |
| 5 5 | 1 2 | 140 | | 0.167589 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.315177 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.417949 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.315177 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.417949 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.599093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.040939
Printed all double excitations greater than 0.195765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9278 %
Double Excitation Contribution (+/-): 7.7713 % / 9.3010 %
||T1||/||T2|| : 2.2040
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 | | -0.732182 |
| 5 5 | 1 2 | 140 | | 0.447440 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.084465 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.119202 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.161401 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.084465 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.119202 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.161401 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.195238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.182129
Printed all double excitations greater than 0.082637
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= 0.465484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135149 3.677595
2 0.248081 6.750627
3 0.315415 8.582888
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= 0.315415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141595 3.852996
2 0.255167 6.943439
3 0.308529 8.395499
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= 0.308529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141871 3.860493
2 0.255468 6.951645
3 0.308871 8.404814
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= 0.308871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141857 3.860119
2 0.255453 6.951241
3 0.308855 8.404378
Converged root to diff. 0.000016 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.887775071753708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2520 %
Double Excitation Contribution (+/-): 0.0627 % / 99.6853 %
||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 | | -0.031053 |
| 2 2 | 5 1 | 86 | | 0.010622 |
| 3 3 | 1 1 | 97 | | 0.031053 |
| 3 3 | 5 1 | 101 | | -0.010622 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.010041
Printed all double excitations greater than 0.199748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5721 %
Double Excitation Contribution (+/-): 0.2129 % / 97.2150 %
||T1||/||T2|| : 0.1625
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 | | -0.146788 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669495 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.032076
Printed all double excitations greater than 0.197411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5534 %
Double Excitation Contribution (+/-): 16.2773 % / 82.1693 %
||T1||/||T2|| : 0.1256
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 | | 0.076249 |
| 2 2 | 2 1 | 83 | | 0.031720 |
| 2 2 | 3 1 | 84 | | 0.026945 |
| 3 3 | 1 1 | 97 | | -0.076252 |
| 3 3 | 2 1 | 98 | | -0.031721 |
| 3 3 | 3 1 | 99 | | -0.026945 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.267740 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.221694 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.267725 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.221674 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.831712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.024927
Printed all double excitations greater than 0.198441
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= 0.255453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143938 3.916743
2 0.257732 7.013248
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= 0.257732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143850 3.914361
2 0.257637 7.010650
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.938993608821306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2503 %
Double Excitation Contribution (+/-): 0.0626 % / 99.6871 %
||T1||/||T2|| : 0.0501
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 | | -0.030915 |
| 2 2 | 5 1 | 86 | | 0.010630 |
| 3 3 | 1 1 | 97 | | 0.030915 |
| 3 3 | 5 1 | 101 | | -0.010630 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.010007
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5611 %
Double Excitation Contribution (+/-): 0.2053 % / 97.2336 %
||T1||/||T2|| : 0.1621
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 | | -0.146405 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.669498 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.669498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.032007
Printed all double excitations greater than 0.197422
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148000 4.027289
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147855 4.023351
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147861 4.023489
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.048769756692607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2479 %
Double Excitation Contribution (+/-): 0.0622 % / 99.6898 %
||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 | | -0.030708 |
| 2 2 | 5 1 | 86 | | 0.010650 |
| 3 3 | 1 1 | 97 | | 0.030708 |
| 3 3 | 5 1 | 101 | | -0.010650 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.962822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.009958
Printed all double excitations greater than 0.199752
*******************************************************************************
--------------------------
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= 0.400297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2319570198 6.3118715859
2 0.2729017942 7.4260355741
3 0.3201279348 8.7111242289
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.964673254463278
@@ 2 2 -108.923728480040111
@@ 2 3 -108.876502339505436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8373 %
Double Excitation Contribution : 95.1627 %
||T1||/||T2|| : 0.2255
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 | | -0.077303 |
| 6 5 | 1 2 | 97 | | -0.196742 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727544 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.246885 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.548085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.043988
Printed all double excitations greater than 0.195103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0299 %
Double Excitation Contribution : 99.9701 %
||T1||/||T2|| : 0.0173
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 | | 0.005387 |
| 1 2 | 8 1 | 53 | | 0.006720 |
| 2 1 | 5 3 | 35 | | -0.010904 |
| 2 1 | 11 3 | 41 | | 0.003474 |
| 4 3 | 1 1 | 73 | | -0.005387 |
| 4 3 | 2 1 | 74 | | -0.006720 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481700 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.481700 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.481700 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.481700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.003461
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5036 %
Double Excitation Contribution : 99.4964 %
||T1||/||T2|| : 0.0711
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 | | 0.019169 |
| 2 1 | 1 3 | 31 | | 0.035829 |
| 2 1 | 2 3 | 32 | | 0.016329 |
| 6 5 | 1 2 | 97 | | 0.051753 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.434459 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816486 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.215773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.014193
Printed all double excitations greater than 0.199496
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= 0.320128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236222 6.427935
2 0.276974 7.536844
3 0.324354 8.826124
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= 0.324354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236007 6.422074
2 0.276767 7.531215
3 0.324141 8.820316
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= 0.324141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236019 6.422397
2 0.276778 7.531501
3 0.324151 8.820610
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 -108.872478805826702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0520 %
Double Excitation Contribution : 94.9480 %
||T1||/||T2|| : 0.2307
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 | | -0.079703 |
| 6 5 | 1 2 | 97 | | -0.200991 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727194 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.245331 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.547103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.044953
Printed all double excitations greater than 0.194883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0174
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 | | 0.005400 |
| 1 2 | 8 1 | 53 | | 0.006780 |
| 2 1 | 5 3 | 35 | | -0.010907 |
| 4 3 | 1 1 | 73 | | -0.005400 |
| 4 3 | 2 1 | 74 | | -0.006780 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481025 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.481025 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.481025 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.481025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.003471
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5361 %
Double Excitation Contribution : 99.4639 %
||T1||/||T2|| : 0.0734
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 | | 0.020118 |
| 2 1 | 1 3 | 31 | | 0.036631 |
| 2 1 | 2 3 | 32 | | 0.016436 |
| 6 5 | 1 2 | 97 | | 0.053832 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.431663 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816890 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.217867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.014643
Printed all double excitations greater than 0.199463
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= 0.276778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238382 6.486711
2 0.279041 7.593098
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= 0.279041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238272 6.483699
2 0.278935 7.590204
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= 0.278935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238277 6.483850
2 0.278940 7.590340
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 -108.917690387281169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1720 %
Double Excitation Contribution : 94.8280 %
||T1||/||T2|| : 0.2335
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 | | -0.081000 |
| 6 5 | 1 2 | 97 | | -0.203330 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.727008 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.244496 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.546515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.045484
Printed all double excitations greater than 0.194759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
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 | | 0.005417 |
| 1 2 | 8 1 | 53 | | 0.006812 |
| 2 1 | 5 3 | 35 | | -0.010911 |
| 4 3 | 1 1 | 73 | | -0.005417 |
| 4 3 | 2 1 | 74 | | -0.006812 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.480664 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.480664 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.480664 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.480664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.003478
Printed all double excitations greater than 0.199970
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240223 6.536798
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240133 6.534347
Converged root to diff. 0.000090 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.956497444561336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2707 %
Double Excitation Contribution : 94.7293 %
||T1||/||T2|| : 0.2359
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 | | -0.082047 |
| 6 5 | 1 2 | 97 | | -0.205232 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.726841 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.243844 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.546016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.045916
Printed all double excitations greater than 0.194658
*******************************************************************************
--------------------------
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= 0.336792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1796741724 4.8891829370
2 0.2509712730 6.8292757357
3 0.2689781622 7.3192681146
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.016956101887729
@@ 2 2 -108.945659001243598
@@ 2 3 -108.927652112099580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8587 %
Double Excitation Contribution (+/-): 1.8050 % / 96.3363 %
||T1||/||T2|| : 0.1376
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 | | 0.098870 |
| 2 1 | 2 3 | 32 | | 0.041010 |
| 2 1 | 3 3 | 33 | | 0.036021 |
| 6 5 | 1 2 | 97 | | -0.069770 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240990 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.640057 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.645819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.027267
Printed all double excitations greater than 0.198133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3579 %
Double Excitation Contribution (+/-): 33.8815 % / 56.7606 %
||T1||/||T2|| : 0.3213
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 | | -0.294655 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.243844 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.568803 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.598637 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.339129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.061181
Printed all double excitations greater than 0.190412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1776 %
Double Excitation Contribution (+/-): 0.1359 % / 99.6865 %
||T1||/||T2|| : 0.0422
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 | | -0.020482 |
| 1 2 | 8 1 | 53 | | -0.010548 |
| 1 2 | 9 1 | 54 | | 0.009301 |
| 2 1 | 5 3 | 35 | | -0.021648 |
| 4 3 | 1 1 | 73 | | 0.020482 |
| 4 3 | 2 1 | 74 | | 0.010548 |
| 4 3 | 3 1 | 75 | | 0.009301 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486917 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.486917 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.486917 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.486917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.008428
Printed all double excitations greater than 0.199822
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= 0.268978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183138 4.983446
2 0.254988 6.938589
3 0.272463 7.414103
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= 0.272463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182965 4.978744
2 0.254793 6.933260
3 0.272291 7.409404
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= 0.272291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182974 4.978977
2 0.254801 6.933501
3 0.272299 7.409637
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.924331102289869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8396 %
Double Excitation Contribution (+/-): 1.8268 % / 96.3336 %
||T1||/||T2|| : 0.1369
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 | | 0.100805 |
| 2 1 | 2 3 | 32 | | 0.041220 |
| 2 1 | 3 3 | 33 | | 0.036245 |
| 6 5 | 1 2 | 97 | | -0.065122 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240832 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639896 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.645117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.027126
Printed all double excitations greater than 0.198152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7356 %
Double Excitation Contribution (+/-): 33.6923 % / 56.5721 %
||T1||/||T2|| : 0.3284
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 | | -0.300405 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.244630 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.567246 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.596970 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.337950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.062404
Printed all double excitations greater than 0.190015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1793 %
Double Excitation Contribution (+/-): 0.1355 % / 99.6852 %
||T1||/||T2|| : 0.0424
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 | | -0.020654 |
| 1 2 | 8 1 | 53 | | -0.010572 |
| 1 2 | 9 1 | 54 | | 0.009323 |
| 2 1 | 5 3 | 35 | | -0.021669 |
| 4 3 | 1 1 | 73 | | 0.020654 |
| 4 3 | 2 1 | 74 | | 0.010572 |
| 4 3 | 3 1 | 75 | | 0.009323 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486708 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.486708 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.486708 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.486708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.008469
Printed all double excitations greater than 0.199821
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= 0.254801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183833 5.002345
2 0.255791 6.960436
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= 0.255791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183785 5.001035
2 0.255742 6.959086
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.940888558660191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8380 %
Double Excitation Contribution (+/-): 1.8319 % / 96.3302 %
||T1||/||T2|| : 0.1368
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 | | 0.101325 |
| 2 1 | 2 3 | 32 | | 0.041284 |
| 2 1 | 3 3 | 33 | | 0.036310 |
| 6 5 | 1 2 | 97 | | -0.064078 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240819 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639843 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.027114
Printed all double excitations greater than 0.198153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8281 %
Double Excitation Contribution (+/-): 33.6454 % / 56.5266 %
||T1||/||T2|| : 0.3301
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 | | -0.301783 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.244768 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.566857 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.596603 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.337705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.062700
Printed all double excitations greater than 0.189918
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187169 5.093118
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187014 5.088915
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187021 5.089106
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.009609051321291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8256 %
Double Excitation Contribution (+/-): 1.8522 % / 96.3222 %
||T1||/||T2|| : 0.1364
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 | | 0.103110 |
| 2 1 | 2 3 | 32 | | 0.041495 |
| 2 1 | 3 3 | 33 | | 0.036531 |
| 6 5 | 1 2 | 97 | | -0.059729 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240650 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639726 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.644204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.027023
Printed all double excitations greater than 0.198166
*******************************************************************************
--------------------------
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= 0.400297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2319570248 6.3118717211
2 0.2729017991 7.4260357073
3 0.3201279399 8.7111243684
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.964673249491554
@@ 3 2 -108.923728475144870
@@ 3 3 -108.876502334377975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8373 %
Double Excitation Contribution : 95.1627 %
||T1||/||T2|| : 0.2255
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 | | -0.077303 |
| 7 5 | 1 2 | 97 | | -0.196742 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.246885 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727544 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.548085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.043988
Printed all double excitations greater than 0.195103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0299 %
Double Excitation Contribution : 99.9701 %
||T1||/||T2|| : 0.0173
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 | | 0.005387 |
| 1 3 | 8 1 | 61 | | 0.006720 |
| 3 1 | 5 3 | 35 | | 0.010904 |
| 3 1 | 11 3 | 41 | | -0.003474 |
| 4 2 | 1 1 | 46 | | 0.005387 |
| 4 2 | 2 1 | 47 | | 0.006720 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481700 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.481701 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.481700 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.481700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.003461
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5036 %
Double Excitation Contribution : 99.4964 %
||T1||/||T2|| : 0.0711
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 | | -0.019169 |
| 3 1 | 1 3 | 31 | | -0.035829 |
| 3 1 | 2 3 | 32 | | -0.016329 |
| 7 5 | 1 2 | 97 | | -0.051753 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.434459 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.215773 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.816486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.014193
Printed all double excitations greater than 0.199496
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= 0.320128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236222 6.427935
2 0.276974 7.536844
3 0.324354 8.826124
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= 0.324354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236007 6.422074
2 0.276767 7.531215
3 0.324141 8.820316
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= 0.324141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236019 6.422397
2 0.276778 7.531501
3 0.324151 8.820610
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 -108.872478805827470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0520 %
Double Excitation Contribution : 94.9480 %
||T1||/||T2|| : 0.2307
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 | | -0.079703 |
| 7 5 | 1 2 | 97 | | -0.200991 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.245331 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727194 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.547103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.044953
Printed all double excitations greater than 0.194883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0174
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 | | 0.005400 |
| 1 3 | 8 1 | 61 | | 0.006780 |
| 3 1 | 5 3 | 35 | | 0.010907 |
| 4 2 | 1 1 | 46 | | 0.005400 |
| 4 2 | 2 1 | 47 | | 0.006780 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.481025 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.481025 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.481025 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.481025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.003471
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5361 %
Double Excitation Contribution : 99.4639 %
||T1||/||T2|| : 0.0734
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 | | -0.020118 |
| 3 1 | 1 3 | 31 | | -0.036631 |
| 3 1 | 2 3 | 32 | | -0.016436 |
| 7 5 | 1 2 | 97 | | -0.053832 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.431663 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.217867 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.816890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.014643
Printed all double excitations greater than 0.199463
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= 0.276778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238382 6.486711
2 0.279041 7.593098
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= 0.279041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238272 6.483699
2 0.278935 7.590204
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= 0.278935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238277 6.483850
2 0.278940 7.590340
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 -108.917690387281198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1720 %
Double Excitation Contribution : 94.8280 %
||T1||/||T2|| : 0.2335
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 | | -0.081000 |
| 7 5 | 1 2 | 97 | | -0.203330 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.244496 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.727008 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.546515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.045484
Printed all double excitations greater than 0.194759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
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 | | 0.005417 |
| 1 3 | 8 1 | 61 | | 0.006812 |
| 3 1 | 5 3 | 35 | | 0.010911 |
| 4 2 | 1 1 | 46 | | 0.005417 |
| 4 2 | 2 1 | 47 | | 0.006812 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.480664 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.480664 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.480664 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.480664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.003478
Printed all double excitations greater than 0.199970
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240223 6.536798
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240133 6.534347
Converged root to diff. 0.000090 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.956497444561336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2707 %
Double Excitation Contribution : 94.7293 %
||T1||/||T2|| : 0.2359
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 | | -0.082047 |
| 7 5 | 1 2 | 97 | | -0.205232 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.243844 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.726841 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.546016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.045916
Printed all double excitations greater than 0.194658
*******************************************************************************
--------------------------
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= 0.336792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1796741726 4.8891829424
2 0.2509712732 6.8292757420
3 0.2689781624 7.3192681204
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.016956101688010
@@ 3 2 -108.945659001012658
@@ 3 3 -108.927652111885322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8587 %
Double Excitation Contribution (+/-): 1.8050 % / 96.3363 %
||T1||/||T2|| : 0.1376
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 | | 0.098870 |
| 3 1 | 2 3 | 32 | | 0.041010 |
| 3 1 | 3 3 | 33 | | 0.036021 |
| 7 5 | 1 2 | 97 | | -0.069770 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240990 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.640057 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.645819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.027267
Printed all double excitations greater than 0.198133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3579 %
Double Excitation Contribution (+/-): 33.8815 % / 56.7606 %
||T1||/||T2|| : 0.3213
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 | | 0.294655 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.598637 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.243844 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.568803 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.339129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.061181
Printed all double excitations greater than 0.190412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1776 %
Double Excitation Contribution (+/-): 0.1359 % / 99.6865 %
||T1||/||T2|| : 0.0422
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 | | -0.020482 |
| 1 3 | 8 1 | 61 | | -0.010548 |
| 1 3 | 9 1 | 62 | | 0.009301 |
| 3 1 | 5 3 | 35 | | 0.021648 |
| 4 2 | 1 1 | 46 | | -0.020482 |
| 4 2 | 2 1 | 47 | | -0.010548 |
| 4 2 | 3 1 | 48 | | -0.009301 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486917 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.486917 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.486917 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.486917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.008428
Printed all double excitations greater than 0.199822
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= 0.268978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183138 4.983446
2 0.254988 6.938589
3 0.272463 7.414103
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= 0.272463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182965 4.978744
2 0.254793 6.933260
3 0.272291 7.409404
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= 0.272291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182974 4.978977
2 0.254801 6.933501
3 0.272299 7.409637
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.924331102298709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8396 %
Double Excitation Contribution (+/-): 1.8268 % / 96.3336 %
||T1||/||T2|| : 0.1369
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 | | 0.100805 |
| 3 1 | 2 3 | 32 | | 0.041220 |
| 3 1 | 3 3 | 33 | | 0.036245 |
| 7 5 | 1 2 | 97 | | -0.065122 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240832 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639896 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.645117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.027126
Printed all double excitations greater than 0.198152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7356 %
Double Excitation Contribution (+/-): 33.6923 % / 56.5721 %
||T1||/||T2|| : 0.3284
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 | | 0.300405 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596970 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.244630 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.567246 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.337950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.062404
Printed all double excitations greater than 0.190015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1793 %
Double Excitation Contribution (+/-): 0.1355 % / 99.6852 %
||T1||/||T2|| : 0.0424
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 | | -0.020654 |
| 1 3 | 8 1 | 61 | | -0.010572 |
| 1 3 | 9 1 | 62 | | 0.009323 |
| 3 1 | 5 3 | 35 | | 0.021669 |
| 4 2 | 1 1 | 46 | | -0.020654 |
| 4 2 | 2 1 | 47 | | -0.010572 |
| 4 2 | 3 1 | 48 | | -0.009323 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.486708 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.486708 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.486708 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.486708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.008469
Printed all double excitations greater than 0.199821
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= 0.254801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183833 5.002345
2 0.255791 6.960436
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= 0.255791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183785 5.001035
2 0.255742 6.959086
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.940888558660220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8380 %
Double Excitation Contribution (+/-): 1.8319 % / 96.3302 %
||T1||/||T2|| : 0.1368
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 | | 0.101325 |
| 3 1 | 2 3 | 32 | | 0.041284 |
| 3 1 | 3 3 | 33 | | 0.036310 |
| 7 5 | 1 2 | 97 | | -0.064078 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240819 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639843 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.027114
Printed all double excitations greater than 0.198153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8281 %
Double Excitation Contribution (+/-): 33.6454 % / 56.5266 %
||T1||/||T2|| : 0.3301
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 | | 0.301783 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596603 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.244768 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.566857 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.337705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.062700
Printed all double excitations greater than 0.189918
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187169 5.093118
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187014 5.088915
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187021 5.089106
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.009609051321306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8256 %
Double Excitation Contribution (+/-): 1.8522 % / 96.3222 %
||T1||/||T2|| : 0.1364
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 | | 0.103110 |
| 3 1 | 2 3 | 32 | | 0.041495 |
| 3 1 | 3 3 | 33 | | 0.036531 |
| 7 5 | 1 2 | 97 | | -0.059729 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.240650 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639726 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.644204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.027023
Printed all double excitations greater than 0.198166
*******************************************************************************
--------------------------
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= 0.344373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2148966465 5.8476352143
2 0.2612522302 7.1090348120
3 0.2783615054 7.5746018714
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.981733627722505
@@ 4 2 -108.935378044047468
@@ 4 3 -108.918268768907225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0266 %
Double Excitation Contribution : 99.9734 %
||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 | | 0.010974 |
| 2 3 | 11 1 | 50 | | -0.003494 |
| 3 2 | 5 1 | 29 | | -0.010974 |
| 3 2 | 11 1 | 35 | | 0.003494 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491869 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491869 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491869 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.003260
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1406 %
Double Excitation Contribution : 98.8594 %
||T1||/||T2|| : 0.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.066356 |
| 2 3 | 2 1 | 41 | | -0.025991 |
| 2 3 | 3 1 | 42 | | -0.021636 |
| 3 2 | 1 1 | 25 | | -0.066356 |
| 3 2 | 2 1 | 26 | | -0.025991 |
| 3 2 | 3 1 | 27 | | -0.021636 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.295739 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.245195 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.584320 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.245195 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.584320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.021360
Printed all double excitations greater than 0.198856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5251 %
Double Excitation Contribution : 99.4749 %
||T1||/||T2|| : 0.0727
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 | | -0.046409 |
| 2 3 | 2 1 | 41 | | -0.016138 |
| 3 2 | 1 1 | 25 | | -0.046409 |
| 3 2 | 2 1 | 26 | | -0.016138 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.625740 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.284794 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.625740 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.284794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.014493
Printed all double excitations greater than 0.199474
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= 0.278362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217333 5.913920
2 0.264227 7.189992
3 0.281082 7.648629
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= 0.281082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217234 5.911246
2 0.264110 7.186808
3 0.280972 7.645630
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= 0.280972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217238 5.911355
2 0.264115 7.186938
3 0.280976 7.645752
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 -108.915654052782770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0266 %
Double Excitation Contribution : 99.9734 %
||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 | | 0.010986 |
| 2 3 | 11 1 | 50 | | -0.003495 |
| 3 2 | 5 1 | 29 | | -0.010986 |
| 3 2 | 11 1 | 35 | | 0.003495 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491861 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491861 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491861 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.003264
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2307 %
Double Excitation Contribution : 98.7693 %
||T1||/||T2|| : 0.1116
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 | | -0.069223 |
| 2 3 | 2 1 | 41 | | -0.026712 |
| 3 2 | 1 1 | 25 | | -0.069223 |
| 3 2 | 2 1 | 26 | | -0.026712 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.292394 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.255752 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.579884 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.255752 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.579884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.022188
Printed all double excitations greater than 0.198765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5119 %
Double Excitation Contribution : 99.4881 %
||T1||/||T2|| : 0.0717
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 | | -0.045892 |
| 2 3 | 2 1 | 41 | | -0.015814 |
| 3 2 | 1 1 | 25 | | -0.045892 |
| 3 2 | 2 1 | 26 | | -0.015814 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.621405 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.295485 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.621405 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.295485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.014310
Printed all double excitations greater than 0.199487
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= 0.264115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217841 5.927750
2 0.264838 7.206604
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= 0.264838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217815 5.927048
2 0.264807 7.205774
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.931822949553705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0266 %
Double Excitation Contribution : 99.9734 %
||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 | | 0.010985 |
| 2 3 | 11 1 | 50 | | -0.003495 |
| 3 2 | 5 1 | 29 | | -0.010985 |
| 3 2 | 11 1 | 35 | | 0.003495 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491860 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491860 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491860 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.003263
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2533 %
Double Excitation Contribution : 98.7467 %
||T1||/||T2|| : 0.1127
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 | | -0.069920 |
| 2 3 | 2 1 | 41 | | -0.026892 |
| 3 2 | 1 1 | 25 | | -0.069920 |
| 3 2 | 2 1 | 26 | | -0.026892 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.291641 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.258511 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.578677 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.258511 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.578677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.022390
Printed all double excitations greater than 0.198743
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219453 5.971625
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219397 5.970092
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 -108.977233411894247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9701 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 | | 0.010996 |
| 2 3 | 11 1 | 50 | | -0.003496 |
| 3 2 | 5 1 | 29 | | -0.010996 |
| 3 2 | 11 1 | 35 | | 0.003496 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491855 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491855 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491855 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.003266
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= 0.355689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399512935 3.8082684168
2 0.1925483265 5.2395064916
3 0.2980549278 8.1104871571
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.056678980806751
@@ 4 2 -109.004081947750805
@@ 4 3 -108.898575346421268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2536 %
Double Excitation Contribution (+/-): 0.0628 % / 99.6836 %
||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 | | 0.031179 |
| 2 3 | 5 1 | 44 | | 0.010615 |
| 3 2 | 1 1 | 25 | | 0.031179 |
| 3 2 | 5 1 | 29 | | 0.010615 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477118 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485644 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477118 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.010071
Printed all double excitations greater than 0.199746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7395 %
Double Excitation Contribution (+/-): 0.2078 % / 99.0527 %
||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 | | -0.056987 |
| 3 2 | 1 1 | 25 | | 0.056987 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.456339 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.500748 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.456339 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.500748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.017199
Printed all double excitations greater than 0.199259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4359 %
Double Excitation Contribution (+/-): 11.7866 % / 85.7774 %
||T1||/||T2|| : 0.1580
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 | | 0.096967 |
| 2 3 | 2 1 | 41 | | 0.040328 |
| 3 2 | 1 1 | 25 | | -0.096967 |
| 3 2 | 2 1 | 26 | | -0.040328 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.356085 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.421899 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.225950 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.198570 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.352465 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.225950 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.198570 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.421899 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.352465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.031215
Printed all double excitations greater than 0.197549
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= 0.298055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142286 3.871786
2 0.195240 5.312738
3 0.300729 8.183242
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= 0.300729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142179 3.868888
2 0.195118 5.309431
3 0.300609 8.179981
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= 0.300609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142184 3.869018
2 0.195123 5.309579
3 0.300614 8.180117
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 -108.896016486420436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2515 %
Double Excitation Contribution (+/-): 0.0627 % / 99.6858 %
||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 | | 0.031014 |
| 2 3 | 5 1 | 44 | | 0.010622 |
| 3 2 | 1 1 | 25 | | 0.031014 |
| 3 2 | 5 1 | 29 | | 0.010622 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477235 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485544 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477235 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.010031
Printed all double excitations greater than 0.199748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7351 %
Double Excitation Contribution (+/-): 0.2029 % / 99.0619 %
||T1||/||T2|| : 0.0861
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 | | -0.056785 |
| 3 2 | 1 1 | 25 | | 0.056785 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.457502 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499926 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.457502 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.017148
Printed all double excitations greater than 0.199264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5960 %
Double Excitation Contribution (+/-): 11.7677 % / 85.6363 %
||T1||/||T2|| : 0.1633
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 | | 0.100574 |
| 2 3 | 2 1 | 41 | | 0.041027 |
| 3 2 | 1 1 | 25 | | -0.100574 |
| 3 2 | 2 1 | 26 | | -0.041027 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.351999 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.420965 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.225713 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.198758 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.354641 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.225713 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.198758 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.420965 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.354641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.032224
Printed all double excitations greater than 0.197387
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= 0.195123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146179 3.977739
2 0.199701 5.434146
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= 0.199701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146013 3.973213
2 0.199511 5.428967
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= 0.199511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146020 3.973403
2 0.199519 5.429181
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.997111542299805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2490 %
Double Excitation Contribution (+/-): 0.0624 % / 99.6886 %
||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 | | 0.030803 |
| 2 3 | 5 1 | 44 | | 0.010642 |
| 3 2 | 1 1 | 25 | | 0.030803 |
| 3 2 | 5 1 | 29 | | 0.010642 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477559 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485251 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477559 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.009981
Printed all double excitations greater than 0.199751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7296 %
Double Excitation Contribution (+/-): 0.1950 % / 99.0754 %
||T1||/||T2|| : 0.0857
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 | | -0.056514 |
| 3 2 | 1 1 | 25 | | 0.056514 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.459479 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.498522 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.459479 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.498522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.017083
Printed all double excitations greater than 0.199269
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147926 4.025258
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147859 4.023436
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.048771731365960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2480 %
Double Excitation Contribution (+/-): 0.0623 % / 99.6897 %
||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 | | 0.030716 |
| 2 3 | 5 1 | 44 | | 0.010654 |
| 3 2 | 1 1 | 25 | | 0.030716 |
| 3 2 | 5 1 | 29 | | 0.010654 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.477637 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485179 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.477637 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.009961
Printed all double excitations greater than 0.199752
*******************************************************************************
--------------------------
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= 0.522610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0520744651 -1.4170182772
2 0.0710687350 1.9338786544
3 0.3064875762 8.3399511902
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.248704739353656
@@ 5 2 -109.125561539221223
@@ 5 3 -108.890142698107638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -1.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2410 %
Double Excitation Contribution : 3.7590 %
||T1||/||T2|| : 5.0599
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 | | -0.684179 |
| 7 3 | 1 1 | 101 | | -0.684179 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | 0.046718 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.039961 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | 0.046718 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.039961 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.056783 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7420 %
Double Excitation Contribution : 3.2580 %
||T1||/||T2|| : 5.4492
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 | | 0.694491 |
| 7 3 | 1 1 | 101 | | -0.694491 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073433 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.036100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2120 %
Double Excitation Contribution : 6.7880 %
||T1||/||T2|| : 3.7056
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 | | 0.942581 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.062695 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.096820 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.060984 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.060984 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.058871 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.058871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.193093
Printed all double excitations greater than 0.052108
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= 0.306488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065295 1.776781
2 0.105336 2.866328
3 0.337439 9.182171
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= 0.337439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053118 1.445423
2 0.101424 2.759880
3 0.333325 9.070223
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= 0.333325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054804 1.491301
2 0.101959 2.774458
3 0.333876 9.085231
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= 0.333876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054580 1.485204
2 0.101888 2.772513
3 0.333804 9.083265
Converged root to diff. 0.000072 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.862826410452996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5787 %
Double Excitation Contribution : 3.4213 %
||T1||/||T2|| : 5.3130
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 | | 0.228502 |
| 6 2 | 1 1 | 85 | | -0.667578 |
| 7 3 | 1 1 | 101 | | -0.667578 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060292 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5501 %
Double Excitation Contribution : 3.4499 %
||T1||/||T2|| : 5.2902
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 | | 0.693404 |
| 7 3 | 1 1 | 101 | | -0.693404 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073509 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196520
Printed all double excitations greater than 0.037148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7934 %
Double Excitation Contribution : 7.2066 %
||T1||/||T2|| : 3.5883
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 | | 0.921980 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.058194 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103223 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.062699 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.062699 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.064797 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.064797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053690
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= 0.101888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123396 3.357782
2 0.125998 3.428576
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= 0.125998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118106 3.213839
2 0.123942 3.372620
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= 0.123942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118570 3.226467
2 0.124121 3.377501
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= 0.124121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118535 3.225510
2 0.124106 3.377091
Converged root to diff. 0.000015 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.072524444469011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5331 %
Double Excitation Contribution : 3.4669 %
||T1||/||T2|| : 5.2767
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 | | 0.355599 |
| 6 2 | 1 1 | 85 | | -0.637887 |
| 7 3 | 1 1 | 101 | | -0.637887 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060758 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196502
Printed all double excitations greater than 0.037239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3116 %
Double Excitation Contribution : 3.6884 %
||T1||/||T2|| : 5.1100
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 | | 0.692173 |
| 7 3 | 1 1 | 101 | | -0.692173 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073199 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038410
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119778 3.259333
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119502 3.251825
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119556 3.253280
Converged root to diff. -0.000053 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.077074432235591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5296 %
Double Excitation Contribution : 3.4704 %
||T1||/||T2|| : 5.2740
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 | | 0.357785 |
| 6 2 | 1 1 | 85 | | -0.637253 |
| 7 3 | 1 1 | 101 | | -0.637253 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060740 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037258
*******************************************************************************
--------------------------
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= 0.205193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0111546650 0.3035338752
2 0.0612893794 1.6677688516
3 0.1917404475 5.2175229847
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.185475609251682
@@ 5 2 -109.135340894832510
@@ 5 3 -109.004889826789380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3415 %
Double Excitation Contribution (+/-): 0.1498 % / 0.5087 %
||T1||/||T2|| : 12.2822
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 | | 0.691177 |
| 7 3 | 1 1 | 101 | | 0.691177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003539 |
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003830 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004322 |
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003539 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008291 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004776 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003266 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006704 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004354 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008291 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006704 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004776 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003266 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004354 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003830 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004322 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003949 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009935 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003767 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006255 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003247 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005819 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003828 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011271 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003766 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006255 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003247 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005819 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003766 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004776 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004423 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009935 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003767 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011271 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003949 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006617 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004981 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003828 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003516 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011609 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006800 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003446 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007023 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011609 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007023 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003333 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005192 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003949 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003530 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003374 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003604 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008338 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003931 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003333 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013499 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003266 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004347 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005881 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006414 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004383 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003404 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011742 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004891 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005589 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006933 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003687 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011742 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004891 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005589 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004232 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011609 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007023 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003516 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011609 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006800 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003446 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007023 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005192 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003949 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003530 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003374 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003604 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008338 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003333 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003931 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003333 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011742 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004891 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005589 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005881 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006414 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004383 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004347 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003404 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006933 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003687 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005589 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013499 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003266 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011742 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004891 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004232 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006617 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004981 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004776 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.6678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3835 %
Double Excitation Contribution (+/-): 0.1031 % / 0.5135 %
||T1||/||T2|| : 12.6963
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 | | 0.700560 |
| 7 3 | 1 1 | 101 | | -0.700560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003290 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007189 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005036 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003452 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005644 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003990 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007189 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005644 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005036 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003452 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003990 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003290 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003341 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004409 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.005518 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003986 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005860 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009432 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006378 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003401 |
| 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003326 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004944 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005908 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005394 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003398 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009210 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003657 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005860 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003401 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004944 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003398 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003657 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005908 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005394 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005826 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004409 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005518 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003986 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009210 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003341 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009432 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006378 |
| 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003326 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003447 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011398 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006622 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003388 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006910 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003835 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003504 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003789 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007162 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003651 |
| 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003273 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.007137 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012137 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004979 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003330 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003460 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011433 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004789 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005509 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003513 |
| 6 4 1 3 | 12 4 1 1 | 12 76 | (-) 36952 | -0.003145 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004076 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003447 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011398 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006622 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003388 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006910 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003835 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003504 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003789 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007162 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003651 |
| 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003273 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003513 |
| 5 4 3 2 | 20 3 1 1 | 76 48 | (-) 46592 | 0.003145 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004979 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003330 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003460 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005509 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.007137 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012137 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011433 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004789 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004076 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005721 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005567 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (+) 55617 | 0.003143 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003820 |
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003163 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008791 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005693 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005530 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006097 |
| 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003308 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005721 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005567 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (+) 56737 | -0.003143 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003820 |
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003163 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005826 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008791 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005693 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005530 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006097 |
| 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.003141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.1345 % / 0.7756 %
||T1||/||T2|| : 10.4342
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 | | 0.953875 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022775 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
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= 0.191740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011177 0.304136
2 0.062129 1.690617
3 0.192165 5.229080
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= 0.192165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011177 0.304135
2 0.062104 1.689929
3 0.192152 5.228730
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -109.004477965681701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3419 %
Double Excitation Contribution (+/-): 0.1496 % / 0.5085 %
||T1||/||T2|| : 12.2860
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 | | 0.691089 |
| 7 3 | 1 1 | 101 | | 0.691089 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003541 |
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003833 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004326 |
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003541 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008306 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004774 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003265 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006718 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004362 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008306 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006718 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004774 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003265 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004362 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003833 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004326 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003944 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009922 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003761 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006236 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005821 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003831 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011258 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003764 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006236 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005821 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003764 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004769 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004419 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009922 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003761 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011258 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003944 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006605 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004974 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003831 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003512 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011605 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006799 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003446 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007021 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011605 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007021 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003336 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005197 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003952 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003529 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003372 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003602 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008341 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003929 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003336 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013505 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003266 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004347 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005871 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006406 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004375 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003403 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011738 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004890 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005588 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006929 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003685 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011738 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004890 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005588 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004232 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011605 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007021 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003512 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011605 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006799 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003446 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007021 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005197 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003952 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003529 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003372 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003602 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008341 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003336 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003929 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003336 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011738 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004890 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005588 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005871 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006406 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004375 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004347 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003403 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006929 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003685 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005588 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013505 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003266 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011738 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004890 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004232 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006605 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004974 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004769 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
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 : 1.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3831 %
Double Excitation Contribution (+/-): 0.1028 % / 0.5142 %
||T1||/||T2|| : 12.6922
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 | | 0.700536 |
| 7 3 | 1 1 | 101 | | -0.700536 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003295 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007221 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005044 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003457 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005663 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004008 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007221 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005663 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005044 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003457 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004008 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003295 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003333 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004567 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.005607 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004062 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005814 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009438 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006378 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003399 |
| 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003325 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004946 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005907 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005392 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003381 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009191 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003655 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005814 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003399 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004946 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003381 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003655 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005907 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005392 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005790 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004567 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005607 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004062 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009191 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003333 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009438 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006378 |
| 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003325 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003446 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011397 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006622 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003389 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006911 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003836 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003500 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003790 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007164 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003655 |
| 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003275 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.007087 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012130 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004988 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003335 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003461 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011432 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004789 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005510 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003514 |
| 6 4 1 3 | 12 4 1 1 | 12 76 | (-) 36952 | -0.003144 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004078 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003446 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011397 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006622 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003389 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006911 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003836 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003500 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003790 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007164 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003655 |
| 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003275 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003514 |
| 5 4 3 2 | 20 3 1 1 | 76 48 | (-) 46592 | 0.003144 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004988 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003335 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003461 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005510 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.007087 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012130 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011432 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004789 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004078 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005722 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005568 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (+) 55617 | 0.003144 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003821 |
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003165 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008788 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005692 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005531 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006098 |
| 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003309 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005722 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005568 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (+) 56737 | -0.003144 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003821 |
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003165 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005790 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008788 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005692 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005531 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006098 |
| 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0895 %
Double Excitation Contribution (+/-): 0.1344 % / 0.7761 %
||T1||/||T2|| : 10.4323
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 | | 0.953751 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022819 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019084
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= 0.062104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011376 0.309549
2 0.069249 1.884366
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= 0.069249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011359 0.309081
2 0.068905 1.875004
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= 0.068905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011359 0.309089
2 0.068922 1.875456
Converged root to diff. -0.000017 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.127708541009810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3457 %
Double Excitation Contribution (+/-): 0.1480 % / 0.5063 %
||T1||/||T2|| : 12.3223
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 | | 0.690304 |
| 7 3 | 1 1 | 101 | | 0.690304 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003566 |
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003879 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004351 |
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003566 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008452 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004782 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003259 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006803 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004416 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008452 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006803 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004782 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003259 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004416 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003879 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004351 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003914 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009884 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003733 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.006002 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005842 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003856 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011218 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003743 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006002 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005842 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003743 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004722 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004392 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009884 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003733 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011218 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003914 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006497 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004918 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003856 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003474 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011556 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006774 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003436 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007007 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011556 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007007 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003353 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005239 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003979 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003510 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003337 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003582 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008358 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003899 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003353 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013392 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003242 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004325 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005765 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006337 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004330 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003397 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011693 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004880 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005579 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006898 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003677 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011693 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004880 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005579 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004225 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011556 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007007 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003474 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011556 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006774 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003436 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007007 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005239 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003979 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003510 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003337 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003582 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008358 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003353 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003899 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003353 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011693 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004880 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005579 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005765 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006337 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004330 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004325 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003397 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006898 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003677 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005579 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013392 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003242 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011693 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004880 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004225 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006497 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004918 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004722 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.1003 % / 0.5206 %
||T1||/||T2|| : 12.6516
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 | | 0.700327 |
| 7 3 | 1 1 | 101 | | -0.700327 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003351 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007492 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005113 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003498 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005807 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004150 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007492 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005807 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005113 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003498 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004150 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003351 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003283 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005841 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.006319 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004653 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005372 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009496 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006377 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003390 |
| 5 2 1 2 | 10 5 1 1 | 10 86 | (-) 14460 | -0.003310 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004954 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005909 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005376 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003247 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009086 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003640 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005372 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003390 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004954 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003247 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003640 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005909 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005376 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005456 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005841 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006319 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004653 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009086 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003283 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009496 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006377 |
| 1 3 5 3 | 1 5 1 1 | 117 101 | (-) 17117 | 0.003310 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003450 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011385 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006627 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003395 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006915 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003841 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003462 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003800 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | 0.003403 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007184 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003682 |
| 2 2 5 1 | 4 2 2 3 | 103 32 | (-) 32027 | -0.003282 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006634 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012171 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005059 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003379 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003465 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011416 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004788 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005514 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003520 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004088 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | -0.003450 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011385 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.006627 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003395 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006915 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003841 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003462 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003800 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | -0.003403 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007184 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003682 |
| 3 3 5 1 | 12 2 2 3 | 111 32 | (-) 44803 | -0.003282 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003520 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005059 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003379 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003465 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005514 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006634 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012171 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011416 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004788 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004088 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005726 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005571 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003824 |
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | 0.003173 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008771 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005684 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005528 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006098 |
| 8 3 1 2 | 1 1 3 1 | 17 25 | (-) 55671 | 0.003312 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005726 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005571 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003824 |
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | -0.003173 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005456 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008771 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005684 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005528 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006098 |
| 4 2 5 3 | 1 1 1 1 | 57 40 | (-) 56791 | -0.003312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003152
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.011359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011461 0.311876
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.011461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011461 0.311874
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.185169113303203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3476 %
Double Excitation Contribution (+/-): 0.1473 % / 0.5051 %
||T1||/||T2|| : 12.3403
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 | | 0.690004 |
| 7 3 | 1 1 | 101 | | 0.690004 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | 0.003573 |
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003897 |
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.004355 |
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | 0.003573 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.008504 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004785 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003258 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006834 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004437 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008504 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006834 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004785 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003258 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004437 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003897 |
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.004355 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003899 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009861 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003718 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005904 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005848 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003864 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011194 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003731 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005904 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005848 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003731 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004700 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004378 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009861 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003718 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011194 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003899 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006449 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004893 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003864 |
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003460 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011535 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006764 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003432 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.007001 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011535 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.007001 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003357 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.005252 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003987 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003502 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003324 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003575 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008362 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003886 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003357 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013340 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004311 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.005720 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006310 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004309 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003392 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011675 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004876 |
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005575 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006884 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003672 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011675 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004876 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005575 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004222 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011535 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.007001 |
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003460 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011535 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006764 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.003432 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.007001 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.005252 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003987 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003502 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003324 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003575 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008362 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003357 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003886 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003357 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011675 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004876 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005575 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.005720 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006310 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004309 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004311 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003392 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006884 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003672 |
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | 0.005575 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013340 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011675 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004876 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.004222 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006449 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004893 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004700 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003231
*******************************************************************************
--------------------------
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= 0.523107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1050236699 2.8578394335
2 0.1998868015 5.4391965536
3 0.4547135521 12.3733851710
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.091606604334174
@@ 6 2 -108.996743472779130
@@ 6 3 -108.741916722184087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4401 %
Double Excitation Contribution : 3.5599 %
||T1||/||T2|| : 5.2048
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 | | 0.976884 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056723 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.057454 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196408
Printed all double excitations greater than 0.037736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4335 %
Double Excitation Contribution : 3.5665 %
||T1||/||T2|| : 5.1999
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 | | 0.968408 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055544 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049165 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.048120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.037770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8692 %
Double Excitation Contribution : 65.1308 %
||T1||/||T2|| : 0.7317
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 | | -0.569296 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.251643 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.596326 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | -0.175967 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.362822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.118100
Printed all double excitations greater than 0.161407
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= 0.454714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113548 3.089805
2 0.207607 5.649282
3 0.459203 12.495541
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= 0.459203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113038 3.075912
2 0.207137 5.636477
3 0.458924 12.487955
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= 0.458924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113068 3.076731
2 0.207164 5.637231
3 0.458945 12.488540
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.737684851248105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2818 %
Double Excitation Contribution : 3.7182 %
||T1||/||T2|| : 5.0887
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 | | 0.975992 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058119 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.062999 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3931 %
Double Excitation Contribution : 3.6069 %
||T1||/||T2|| : 5.1696
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 | | 0.967863 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055228 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049771 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.047698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.037984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9221 %
Double Excitation Contribution : 64.0779 %
||T1||/||T2|| : 0.7487
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 | | -0.577644 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.246437 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.591111 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | -0.174229 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.362819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.119870
Printed all double excitations greater than 0.160097
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= 0.207164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134651 3.664029
2 0.227782 6.198257
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= 0.227782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133290 3.626999
2 0.226438 6.161678
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= 0.226438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133376 3.629340
2 0.226526 6.164087
Converged root to diff. -0.000089 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.970104230420674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8243 %
Double Excitation Contribution : 4.1757 %
||T1||/||T2|| : 4.7904
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 | | 0.973319 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061396 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076496 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.041841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2739 %
Double Excitation Contribution : 3.7261 %
||T1||/||T2|| : 5.0830
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 | | 0.966220 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054161 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.050898 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.046369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038606
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139115 3.785515
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138787 3.776581
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138805 3.777068
Converged root to diff. -0.000018 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.057825560825634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6897 %
Double Excitation Contribution : 4.3103 %
||T1||/||T2|| : 4.7117
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 | | 0.972498 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062203 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.079987 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.043040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041522
*******************************************************************************
--------------------------
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= 0.538003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0742437758 2.0202759077
2 0.1692861481 4.6065104179
3 0.4780796348 13.0092086258
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.122386498486591
@@ 6 2 -109.027344126137919
@@ 6 3 -108.718550639447145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0520 %
Double Excitation Contribution (+/-): 0.1897 % / 0.7584 %
||T1||/||T2|| : 10.2217
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 | | 0.981663 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025464 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.021318 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | -0.020031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0758 %
Double Excitation Contribution (+/-): 0.1318 % / 0.7924 %
||T1||/||T2|| : 10.3538
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 | | 0.970477 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028767 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.027336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2161 %
Double Excitation Contribution (+/-): 8.1592 % / 74.6248 %
||T1||/||T2|| : 0.4560
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 | | 0.150432 |
| 5 2 | 2 1 | 50 | | -0.112503 |
| 6 1 | 1 2 | 17 | | -0.345319 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.631740 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.219861 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.494764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.082984
Printed all double excitations greater than 0.181971
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= 0.478080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080395 2.187670
2 0.174843 4.757719
3 0.483219 13.149045
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= 0.483219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079909 2.174442
2 0.174404 4.745761
3 0.482804 13.137756
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= 0.482804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079947 2.175477
2 0.174438 4.746698
3 0.482843 13.138824
Converged root to diff. -0.000039 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.713787346598622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0412 %
Double Excitation Contribution (+/-): 0.1849 % / 0.7740 %
||T1||/||T2|| : 10.1634
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 | | 0.981322 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025100 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.022609 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.019630 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | -0.019969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0748 %
Double Excitation Contribution (+/-): 0.1299 % / 0.7953 %
||T1||/||T2|| : 10.3484
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 | | 0.970049 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028606 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.027208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7750 %
Double Excitation Contribution (+/-): 7.4581 % / 71.7669 %
||T1||/||T2|| : 0.5121
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 | | 0.153038 |
| 5 2 | 2 1 | 50 | | -0.114436 |
| 6 1 | 1 2 | 17 | | -0.394068 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.610461 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.209637 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.498486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.091159
Printed all double excitations greater than 0.178017
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= 0.174438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100712 2.740508
2 0.194191 5.284198
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= 0.194191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099740 2.714062
2 0.193236 5.258216
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= 0.193236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099787 2.715332
2 0.193281 5.259439
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -109.003349435970549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8350 %
||T1||/||T2|| : 9.9331
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 | | 0.979978 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023642 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.026765 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.022343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0705 %
Double Excitation Contribution (+/-): 0.1233 % / 0.8062 %
||T1||/||T2|| : 10.3238
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 | | 0.968366 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027843 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.026557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019283
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104071 2.831903
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103891 2.827025
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103899 2.827229
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.092731508880718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.1650 % / 0.8476 %
||T1||/||T2|| : 9.8873
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 | | 0.979664 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023307 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027505 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.022846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020125
*******************************************************************************
--------------------------
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= 0.523107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1050236699 2.8578394335
2 0.1998868015 5.4391965536
3 0.4547135521 12.3733851710
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.091606604334189
@@ 7 2 -108.996743472779144
@@ 7 3 -108.741916722184101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4401 %
Double Excitation Contribution : 3.5599 %
||T1||/||T2|| : 5.2048
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 | | 0.976884 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056723 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.057454 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196408
Printed all double excitations greater than 0.037736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4335 %
Double Excitation Contribution : 3.5665 %
||T1||/||T2|| : 5.1999
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 | | 0.968408 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055544 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049165 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.048120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.037770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8692 %
Double Excitation Contribution : 65.1308 %
||T1||/||T2|| : 0.7317
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 | | -0.569296 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.596326 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.251643 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.175967 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.362822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.118100
Printed all double excitations greater than 0.161407
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= 0.454714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113548 3.089805
2 0.207607 5.649282
3 0.459203 12.495541
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= 0.459203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113038 3.075912
2 0.207137 5.636477
3 0.458924 12.487955
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= 0.458924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113068 3.076731
2 0.207164 5.637231
3 0.458945 12.488540
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.737684851248119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2818 %
Double Excitation Contribution : 3.7182 %
||T1||/||T2|| : 5.0887
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 | | 0.975992 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058119 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.062999 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3931 %
Double Excitation Contribution : 3.6069 %
||T1||/||T2|| : 5.1696
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 | | 0.967863 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.055228 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049771 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.047698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.037984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9221 %
Double Excitation Contribution : 64.0779 %
||T1||/||T2|| : 0.7487
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 | | -0.577644 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.591111 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.246437 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.174229 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.362819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.119870
Printed all double excitations greater than 0.160097
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= 0.207164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134651 3.664029
2 0.227782 6.198257
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= 0.227782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133290 3.626999
2 0.226438 6.161678
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= 0.226438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133376 3.629340
2 0.226526 6.164087
Converged root to diff. -0.000089 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.970104230420674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8243 %
Double Excitation Contribution : 4.1757 %
||T1||/||T2|| : 4.7904
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 | | 0.973319 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061396 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076496 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.041841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2739 %
Double Excitation Contribution : 3.7261 %
||T1||/||T2|| : 5.0830
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 | | 0.966220 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054161 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.050898 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.046369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038606
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139115 3.785515
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138787 3.776581
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138805 3.777068
Converged root to diff. -0.000018 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.057825560825634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6897 %
Double Excitation Contribution : 4.3103 %
||T1||/||T2|| : 4.7117
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 | | 0.972498 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062203 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.079987 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.043040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041522
*******************************************************************************
--------------------------
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= 0.538003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0742437758 2.0202759077
2 0.1692861481 4.6065104179
3 0.4780796348 13.0092086258
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.122386498486591
@@ 7 2 -109.027344126137919
@@ 7 3 -108.718550639447145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0520 %
Double Excitation Contribution (+/-): 0.1897 % / 0.7584 %
||T1||/||T2|| : 10.2217
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 | | 0.981663 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025464 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.021318 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | -0.020031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0758 %
Double Excitation Contribution (+/-): 0.1318 % / 0.7924 %
||T1||/||T2|| : 10.3538
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 | | 0.970477 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028767 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.027336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2161 %
Double Excitation Contribution (+/-): 8.1592 % / 74.6248 %
||T1||/||T2|| : 0.4560
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 | | 0.150432 |
| 5 3 | 2 1 | 58 | | -0.112503 |
| 7 1 | 1 2 | 17 | | -0.345319 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.631740 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.219861 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.494764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.082984
Printed all double excitations greater than 0.181971
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= 0.478080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080395 2.187670
2 0.174843 4.757719
3 0.483219 13.149045
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= 0.483219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079909 2.174442
2 0.174404 4.745761
3 0.482804 13.137756
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= 0.482804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079947 2.175477
2 0.174438 4.746698
3 0.482843 13.138824
Converged root to diff. -0.000039 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.713787346598636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0412 %
Double Excitation Contribution (+/-): 0.1849 % / 0.7740 %
||T1||/||T2|| : 10.1634
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 | | 0.981322 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025100 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.019630 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.022609 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | -0.019969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0748 %
Double Excitation Contribution (+/-): 0.1299 % / 0.7953 %
||T1||/||T2|| : 10.3484
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 | | 0.970049 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.028606 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.027208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7750 %
Double Excitation Contribution (+/-): 7.4581 % / 71.7669 %
||T1||/||T2|| : 0.5121
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 | | 0.153038 |
| 5 3 | 2 1 | 58 | | -0.114436 |
| 7 1 | 1 2 | 17 | | -0.394068 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.610461 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.209637 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.498486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.091159
Printed all double excitations greater than 0.178017
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= 0.174438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100712 2.740508
2 0.194191 5.284198
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= 0.194191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099740 2.714062
2 0.193236 5.258216
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= 0.193236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099787 2.715332
2 0.193281 5.259439
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -109.003349435970549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8350 %
||T1||/||T2|| : 9.9331
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 | | 0.979978 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023642 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.022343 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.026765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0705 %
Double Excitation Contribution (+/-): 0.1233 % / 0.8062 %
||T1||/||T2|| : 10.3238
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 | | 0.968366 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027843 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.026557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019283
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104071 2.831903
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103891 2.827025
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103899 2.827229
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.092731508880732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.1650 % / 0.8476 %
||T1||/||T2|| : 9.8873
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 | | 0.979664 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023307 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.022846 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020125
*******************************************************************************
--------------------------
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= 0.670505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0010325501 0.0280971162
2 0.0323087631 0.8791661663
3 0.6054534604 16.4752267309
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.195597724207147
@@ 8 2 -109.164321511151641
@@ 8 3 -108.591176813906245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution : 2.2225 %
||T1||/||T2|| : 6.6329
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 | | -0.698067 |
| 7 2 | 1 1 | 25 | | 0.698067 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006390 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006390 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.008270 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006104 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.007724 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006016 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010424 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007204 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006140 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011006 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011006 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011296 |
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006269 |
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006075 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010424 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007204 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006140 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011006 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011006 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011296 |
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006269 |
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006075 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.007724 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006016 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008270 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006104 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020808 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013082 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020808 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013082 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007315 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006236 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007822 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006918 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006836 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013205 |
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006278 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021546 |
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006278 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021546 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009291 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010474 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009291 |
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010474 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007436 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020808 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013082 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020808 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013082 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007315 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006236 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007822 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006918 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006836 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013205 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021546 |
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006278 |
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006278 |
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010474 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009291 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010474 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021546 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009291 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007436 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010424 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007204 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.020533 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008617 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.007900 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011006 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012040 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008267 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012585 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009002 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010313 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.007839 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006140 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008356 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.024624 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006837 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011296 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006269 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007021 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006787 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.021233 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006935 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011006 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006284 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006634 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007155 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006815 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010424 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007204 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.021233 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006935 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011006 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010313 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.007839 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006140 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.024624 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006837 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011296 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.020533 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008617 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.007900 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011006 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006269 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007021 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012585 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008356 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006284 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006787 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006634 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012040 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008267 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009002 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007155 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.005963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7504 %
Double Excitation Contribution : 3.2496 %
||T1||/||T2|| : 5.4565
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 | | 0.694864 |
| 7 2 | 1 1 | 25 | | 0.694864 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072729 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7867 %
Double Excitation Contribution : 31.2133 %
||T1||/||T2|| : 1.4845
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 | | 0.582346 |
| 7 2 | 2 1 | 26 | | 0.582347 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.223876 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.135828 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.135829 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.223876 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.226054 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.226054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.165875
Printed all double excitations greater than 0.111738
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= 0.605453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.022600 0.614979
2 0.051681 1.406319
3 0.610145 16.602894
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= 0.610145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021206 0.577052
2 0.050425 1.372139
3 0.609823 16.594136
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= 0.609823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021300 0.579607
2 0.050511 1.374461
3 0.609844 16.594697
Converged root to diff. -0.000021 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.586786361875610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8630 %
Double Excitation Contribution : 2.1370 %
||T1||/||T2|| : 6.7671
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 | | -0.698193 |
| 7 2 | 1 1 | 25 | | 0.698193 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006589 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006589 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.008817 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006272 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008105 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006159 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010526 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007253 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006189 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010873 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010873 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011407 |
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006313 |
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006181 |
| 1 3 5 2 | 24 12 2 1 | 167 36 | 6117 | -0.005898 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010526 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007253 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006189 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010873 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010873 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011407 |
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006313 |
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006181 |
| 7 2 3 3 | 12 4 1 1 | 112 43 | 7252 | 0.005898 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008105 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006159 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008817 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006272 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021007 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013170 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021007 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013170 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007388 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006265 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007760 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006830 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006908 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013365 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | -0.005960 |
| 2 3 5 1 | 12 2 2 3 | 111 32 | 15545 | 0.005960 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.006333 |
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006283 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021734 |
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006283 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021734 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009346 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010552 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009346 |
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010552 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007497 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021007 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013170 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021007 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013170 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | 0.005960 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007388 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006265 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007760 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006830 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006908 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013365 |
| 3 2 5 1 | 4 2 2 3 | 103 32 | 28305 | 0.005960 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021734 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.006333 |
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006283 |
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006283 |
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010552 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009346 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010552 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021734 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009346 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007497 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010526 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007253 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.015642 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010873 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012350 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008325 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013062 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009092 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009817 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.006920 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006189 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008438 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.023049 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006458 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011407 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006313 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007047 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006928 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.017349 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010873 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006359 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006661 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007348 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006846 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010526 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007253 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.017349 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010873 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009817 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.006920 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006189 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.023049 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006458 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011407 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.015642 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010873 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006313 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007047 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013062 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008438 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006359 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006928 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006661 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012350 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008325 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009092 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007348 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.005847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7784 %
Double Excitation Contribution : 3.2216 %
||T1||/||T2|| : 5.4809
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 | | 0.694821 |
| 7 2 | 1 1 | 25 | | 0.694821 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073128 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.035898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6896 %
Double Excitation Contribution : 31.3104 %
||T1||/||T2|| : 1.4812
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 | | 0.581742 |
| 7 2 | 2 1 | 26 | | 0.581742 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.227364 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.135099 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.135099 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.227364 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.225973 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.225973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.165758
Printed all double excitations greater than 0.111911
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= 0.050511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107909 2.936367
2 0.130115 3.540597
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= 0.130115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100933 2.746518
2 0.123582 3.362850
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= 0.123582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101542 2.763105
2 0.124153 3.378362
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= 0.124153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101491 2.761718
2 0.124103 3.377009
Converged root to diff. 0.000050 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.072527478124698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6360 %
Double Excitation Contribution : 2.3640 %
||T1||/||T2|| : 6.4266
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 | | -0.696276 |
| 7 2 | 1 1 | 25 | | 0.696276 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007939 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008448 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007939 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008448 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007610 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007610 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011206 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006989 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009702 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006757 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010849 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007404 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006370 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022500 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009426 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010240 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010404 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016430 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012594 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.009828 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010404 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011752 |
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006456 |
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006547 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010849 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007404 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006370 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016430 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012594 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.009828 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010404 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022500 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009426 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010240 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010404 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011752 |
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006456 |
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006547 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009702 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006757 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011206 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006989 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021645 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013471 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021645 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013471 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007651 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006343 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007302 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006263 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.007125 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013957 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.009161 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006459 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006459 |
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006233 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022318 |
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006233 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022318 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009523 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010830 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009523 |
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010830 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007703 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021645 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013471 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021645 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013471 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007651 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006343 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007302 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006263 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.007125 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013957 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022318 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.009161 |
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006233 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006459 |
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006233 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006459 |
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010830 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009523 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010830 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022318 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009523 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007703 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010849 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007404 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010404 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013398 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008419 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014902 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009416 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007036 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006370 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008651 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015506 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011752 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006456 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007034 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007393 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.008971 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010404 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006542 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006677 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.008056 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006884 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010849 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007404 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.008971 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010404 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007036 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006370 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015506 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011752 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010404 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006456 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007034 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014902 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008651 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006542 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007393 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006677 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013398 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008419 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009416 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.008056 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.006150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3117 %
Double Excitation Contribution : 3.6883 %
||T1||/||T2|| : 5.1101
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 | | 0.692174 |
| 7 2 | 1 1 | 25 | | 0.692174 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073200 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038410
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103551 2.817774
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103370 2.812832
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103385 2.813259
Converged root to diff. -0.000016 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.093244904422889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6196 %
Double Excitation Contribution : 2.3804 %
||T1||/||T2|| : 6.4039
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 | | -0.696180 |
| 7 2 | 1 1 | 25 | | 0.696180 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008053 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008510 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008053 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008510 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007636 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007636 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011268 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007005 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009741 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006770 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010854 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | -0.007406 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | -0.006373 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.023014 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009678 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010450 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010394 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016828 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012819 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.010011 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010394 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011757 |
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | -0.006458 |
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006555 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010854 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | 0.007406 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | 0.006373 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016828 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012819 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.010011 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010394 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.023014 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009678 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010450 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010394 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011757 |
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | 0.006458 |
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006555 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009741 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006770 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011268 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007005 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021654 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.013476 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021654 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013476 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | 0.007656 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | 0.006343 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007282 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.006240 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.007127 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013968 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.009238 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006490 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006490 |
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.006230 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022324 |
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | 0.006230 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022324 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009525 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | 0.010835 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009525 |
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.010835 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007704 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021654 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013476 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021654 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.013476 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.007656 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | -0.006343 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007282 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.006240 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.007127 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013968 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022324 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.009238 |
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.006230 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006490 |
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | -0.006230 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006490 |
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.010835 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009525 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | -0.010835 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022324 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009525 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007704 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010854 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007406 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010394 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013418 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008417 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014944 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.009422 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.006956 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006373 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008652 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015307 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011757 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.006458 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.007029 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007401 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009202 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010394 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.006542 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006674 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.008072 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006882 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010854 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007406 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009202 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010394 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.006956 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006373 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015307 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011757 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010394 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.006458 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.007029 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014944 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008652 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.006542 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007401 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006674 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013418 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008417 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.009422 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.008072 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.006171
*******************************************************************************
--------------------------
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= 0.674480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0065521438 0.1782929015
2 0.0395503235 1.0762190479
3 0.5887084462 16.0195717164
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.190078130488089
@@ 8 2 -109.157079950775056
@@ 8 3 -108.607921828086717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3793 %
Double Excitation Contribution (+/-): 0.1247 % / 0.4960 %
||T1||/||T2|| : 12.6536
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 | | 0.701741 |
| 7 2 | 1 1 | 25 | | 0.701741 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.005128 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004476 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.005128 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004476 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004545 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004545 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005060 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003510 |
| 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003251 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006268 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008155 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006268 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003853 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003684 |
| 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003251 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005060 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003510 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011292 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006832 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003359 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006519 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003324 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003765 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003701 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003686 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003357 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006960 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003208 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003384 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.010391 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011488 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004354 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003443 |
| 5 4 2 2 | 22 6 1 1 | 70 51 | (-) 17670 | 0.003177 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003930 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005482 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003400 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011361 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004762 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005439 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003959 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003359 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006519 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003324 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011292 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006832 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003208 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003765 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003701 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003686 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003357 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006960 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003384 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011361 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004354 |
| 7 1 1 2 | 14 14 3 1 | 46 59 | (-) 31326 | -0.003177 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003400 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003443 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004762 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005439 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.010391 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011488 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003930 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005482 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003959 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005627 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005471 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003768 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003737 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005789 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003658 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006793 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004837 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004230 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003283 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004276 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.009113 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006012 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003263 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003706 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012202 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.003589 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003381 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003991 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003563 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005627 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005471 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003768 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012202 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003589 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004230 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003283 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.009113 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006012 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008155 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003737 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003853 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003684 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005789 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003263 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003706 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006793 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004276 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003381 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003658 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004837 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003991 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9647 %
Double Excitation Contribution (+/-): 0.1380 % / 0.8973 %
||T1||/||T2|| : 9.7769
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 | | -0.701511 |
| 7 2 | 1 1 | 25 | | 0.701511 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.038337 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.038337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5483 %
Double Excitation Contribution (+/-): 0.8565 % / 93.5952 %
||T1||/||T2|| : 0.2424
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 | | -0.132105 |
| 7 2 | 2 1 | 26 | | -0.132105 |
| 8 1 | 1 3 | 17 | | -0.127854 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.659826 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.659826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.047110
Printed all double excitations greater than 0.194373
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= 0.588708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.022766 0.619494
2 0.055164 1.501090
3 0.595778 16.211932
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= 0.595778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021606 0.587934
2 0.054036 1.470404
3 0.595224 16.196864
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= 0.595224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021692 0.590276
2 0.054121 1.472699
3 0.595266 16.198013
Converged root to diff. -0.000042 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.601364234211459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3877 %
Double Excitation Contribution (+/-): 0.1185 % / 0.4939 %
||T1||/||T2|| : 12.7400
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 | | 0.701496 |
| 7 2 | 1 1 | 25 | | 0.701496 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.005660 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004782 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003169 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.005660 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004782 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003169 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004667 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003223 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004667 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003223 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005190 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003552 |
| 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003265 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007653 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003564 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007556 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007653 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003643 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003509 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003564 |
| 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003265 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005190 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003552 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011342 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006858 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003390 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006553 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003343 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003787 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003658 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003716 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003374 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007020 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003225 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003466 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009571 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011701 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004521 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003465 |
| 5 4 2 2 | 22 6 1 1 | 70 51 | (-) 17670 | 0.003173 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003667 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005502 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003420 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011402 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004774 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005462 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003995 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003390 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006553 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003343 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011342 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006858 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003225 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003787 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003658 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003716 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003374 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007020 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003466 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011402 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004521 |
| 7 1 1 2 | 14 14 3 1 | 46 59 | (-) 31326 | -0.003173 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003420 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003465 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004774 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005462 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.009571 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011701 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003667 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005502 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003995 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005660 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005505 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003785 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005757 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003726 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006884 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004870 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004044 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004269 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.008282 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006044 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003277 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003701 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010762 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003398 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004040 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003565 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005660 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005505 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003785 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010762 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004044 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.008282 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006044 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007556 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003643 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003509 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005757 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003277 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003701 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006884 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004269 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003398 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003726 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004870 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004040 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.003130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9668 %
Double Excitation Contribution (+/-): 0.1319 % / 0.9013 %
||T1||/||T2|| : 9.7873
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 | | -0.701284 |
| 7 2 | 1 1 | 25 | | 0.701284 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.038213 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.038213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7752 %
Double Excitation Contribution (+/-): 0.8565 % / 93.3683 %
||T1||/||T2|| : 0.2476
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 | | -0.135107 |
| 7 2 | 2 1 | 26 | | -0.135107 |
| 8 1 | 1 3 | 17 | | -0.130032 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.658368 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.658368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.048063
Printed all double excitations greater than 0.194139
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= 0.054121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069641 1.895020
2 0.102151 2.779660
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= 0.102151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067218 1.829091
2 0.099644 2.711465
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= 0.099644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067345 1.832556
2 0.099775 2.715027
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= 0.099775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067339 1.832376
2 0.099769 2.714841
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.096861701707681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3800 %
Double Excitation Contribution (+/-): 0.1009 % / 0.5190 %
||T1||/||T2|| : 12.6610
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 | | 0.700381 |
| 7 2 | 1 1 | 25 | | 0.700381 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.007428 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005773 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004115 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.007428 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005773 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004115 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003338 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005098 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003488 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003338 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005098 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003488 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005514 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003654 |
| 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003243 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011609 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005265 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005441 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005542 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011609 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005265 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005441 |
| 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003243 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005514 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003654 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011390 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006915 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003450 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006627 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003394 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003840 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003472 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003798 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003403 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007179 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003280 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003675 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006747 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012167 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005044 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003368 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003519 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005529 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003464 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011422 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004788 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005514 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004086 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003450 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006627 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003394 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011390 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006915 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003280 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003840 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003472 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003798 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003403 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007179 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003675 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011422 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005044 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003368 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003464 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003519 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004788 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005514 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006747 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012167 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005529 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004086 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005725 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005571 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003823 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005686 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003852 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007009 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004952 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003282 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003171 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004181 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005480 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006098 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003312 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003644 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006289 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003394 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004116 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003533 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005725 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005571 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003823 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006289 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003282 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | 0.003171 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005480 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006098 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005542 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005686 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003312 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003644 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007009 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004181 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003394 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003852 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004952 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004116 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.003150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9531 %
Double Excitation Contribution (+/-): 0.1149 % / 0.9320 %
||T1||/||T2|| : 9.7220
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 | | -0.700272 |
| 7 2 | 1 1 | 25 | | 0.700272 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036993 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020464
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068994 1.877433
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068915 1.875262
Converged root to diff. 0.000080 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.127715649598557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3790 %
Double Excitation Contribution (+/-): 0.1004 % / 0.5207 %
||T1||/||T2|| : 12.6501
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 | | 0.700327 |
| 7 2 | 1 1 | 25 | | 0.700327 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | 0.007494 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005812 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004152 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | 0.007494 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005812 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004152 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003350 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005113 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003499 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003350 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005113 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003499 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005520 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003656 |
| 5 3 1 2 | 10 13 1 1 | 10 37 | (-) 6130 | -0.003238 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003194 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011741 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005348 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005509 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005466 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011741 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005348 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005509 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003194 |
| 6 2 2 3 | 11 4 1 1 | 95 43 | (-) 7235 | -0.003238 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005520 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003656 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011387 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006916 |
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003451 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006628 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003395 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003842 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003466 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003800 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003403 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007184 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003283 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003680 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006637 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012165 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005063 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003376 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003520 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.005529 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011418 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.004788 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005515 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004089 |
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003451 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006628 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003395 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011387 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006916 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003283 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003842 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003466 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003800 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003403 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007184 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003680 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011418 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005063 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003376 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003520 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.004788 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005515 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006637 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012165 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.005529 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004089 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005726 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005571 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003824 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005685 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003853 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007006 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004955 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003244 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003174 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004176 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005377 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006099 |
| 6 1 3 1 | 13 4 1 3 | 53 58 | (-) 41593 | 0.003313 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003640 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006113 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003390 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.004114 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003530 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005726 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005571 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003824 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006113 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003244 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | 0.003174 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005377 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006099 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005466 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005685 |
| 4 2 5 2 | 5 14 1 1 | 61 95 | (-) 44265 | -0.003313 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003640 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007006 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004176 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003390 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003853 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004955 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.004114 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003152
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4858660686
Total MP2 energy: -109.3049276158
Total CC2 energy: -109.3916184704
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5414751 | 14.73429 | 118840.057 | 79.57 |
| ^1Ag | 2 | 0.5503877 | 14.97681 | 120796.138 | 86.46 |
| ^1Ag | 3 | 0.5881435 | 16.00420 | 129082.583 | 57.26 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5004631 | 13.61829 | 109838.953 | 93.68 |
| ^3Ag | 2 | 0.5405066 | 14.70793 | 118627.476 | 96.01 |
| ^3Ag | 3 | 0.6101230 | 16.60229 | 133906.509 | 86.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4441302 | 12.08540 | 97475.311 | 70.11 |
| ^1B3u | 2 | 0.5893112 | 16.03597 | 129338.861 | 93.18 |
| ^1B3u | 3 | 0.6342726 | 17.25943 | 139206.733 | 87.88 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4071873 | 11.08013 | 89367.287 | 92.46 |
| ^3B3u | 2 | 0.5739114 | 15.61692 | 125958.998 | 97.76 |
| ^3B3u | 3 | 0.6186665 | 16.83477 | 135781.596 | 93.84 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4441302 | 12.08540 | 97475.316 | 70.11 |
| ^1B2u | 2 | 0.5893113 | 16.03597 | 129338.869 | 93.18 |
| ^1B2u | 3 | 0.6342723 | 17.25943 | 139206.679 | 87.88 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4071856 | 11.08008 | 89366.898 | 92.46 |
| ^3B2u | 2 | 0.5739114 | 15.61692 | 125958.984 | 97.76 |
| ^3B2u | 3 | 0.6186669 | 16.83478 | 135781.684 | 93.84 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6073634 | 16.52720 | 133300.862 | 50.58 |
| ^1B1g | 2 | 0.6160613 | 16.76388 | 135209.824 | 51.32 |
| ^1B1g | 3 | 0.7419814 | 20.19034 | 162846.085 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6147286 | 16.72762 | 134917.329 | 82.55 |
| ^3B1g | 2 | 0.6150870 | 16.73737 | 134996.000 | 79.89 |
| ^3B1g | 3 | 0.7425115 | 20.20477 | 162962.439 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3172913 | 8.63394 | 69637.393 | 96.19 |
| ^1B1u | 2 | 0.3490478 | 9.49807 | 76607.127 | 94.62 |
| ^1B1u | 3 | 0.4088468 | 11.12529 | 89731.490 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1862648 | 5.06852 | 40880.400 | 99.13 |
| ^3B1u | 2 | 0.2388869 | 6.50044 | 52429.607 | 99.09 |
| ^3B1u | 3 | 0.3168168 | 8.62102 | 69533.244 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2697304 | 7.33974 | 59198.969 | 92.90 |
| ^1B2g | 2 | 0.4026606 | 10.95695 | 88373.792 | 96.53 |
| ^1B2g | 3 | 0.6073178 | 16.52596 | 133290.842 | 78.01 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2359408 | 6.42028 | 51783.019 | 98.04 |
| ^3B2g | 2 | 0.3615073 | 9.83711 | 79341.670 | 98.98 |
| ^3B2g | 3 | 0.6022469 | 16.38797 | 132177.919 | 94.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2697304 | 7.33974 | 59198.969 | 92.90 |
| ^1B3g | 2 | 0.4026606 | 10.95695 | 88373.792 | 96.53 |
| ^1B3g | 3 | 0.6073178 | 16.52596 | 133290.842 | 78.01 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2359408 | 6.42028 | 51783.019 | 98.04 |
| ^3B3g | 2 | 0.3615073 | 9.83711 | 79341.670 | 98.98 |
| ^3B3g | 3 | 0.6022469 | 16.38797 | 132177.919 | 94.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2839576 | 7.72688 | 62321.495 | 96.84 |
| ^1Au | 2 | 0.3172915 | 8.63394 | 69637.444 | 96.19 |
| ^1Au | 3 | 0.7554787 | 20.55762 | 165808.409 | 89.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2388846 | 6.50038 | 52429.104 | 99.09 |
| ^3Au | 2 | 0.2803328 | 7.62824 | 61525.935 | 98.81 |
| ^3Au | 3 | 0.7543348 | 20.52649 | 165557.352 | 97.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8501433244
2 ^1Ag -108.8412307656
3 ^1Ag -108.8034749432
1 ^3Ag -108.8911553733
2 ^3Ag -108.8511119136
3 ^3Ag -108.7814955193
1 ^1B3u -108.9474882706
2 ^1B3u -108.8023072531
3 ^1B3u -108.7573459186
1 ^3B3u -108.9844311468
2 ^3B3u -108.8177070409
3 ^3B3u -108.7729519910
1 ^1B2u -108.9474882487
2 ^1B2u -108.8023072166
3 ^1B2u -108.7573461658
1 ^3B2u -108.9844329186
2 ^3B2u -108.8177071067
3 ^3B2u -108.7729515900
1 ^1B1g -108.7842550460
2 ^1B1g -108.7755571773
3 ^1B1g -108.6496371070
1 ^3B1g -108.7768898822
2 ^3B1g -108.7765314300
3 ^3B1g -108.6491069568
1 ^1B1u -109.0743271605
2 ^1B1u -109.0425707132
3 ^1B1u -108.9827717168
1 ^3B1u -109.2053536597
2 ^3B1u -109.1527316009
3 ^3B1u -109.0748016961
1 ^1B2g -109.1218881164
2 ^1B2g -108.9889578415
3 ^1B2g -108.7843007044
1 ^3B2g -109.1556776713
2 ^3B2g -109.0301112203
3 ^3B2g -108.7893715528
1 ^1B3g -109.1218881164
2 ^1B3g -108.9889578415
3 ^1B3g -108.7843007044
1 ^3B3g -109.1556776713
2 ^3B3g -109.0301112203
3 ^3B3g -108.7893715528
1 ^1Au -109.1076608433
2 ^1Au -109.0743269270
3 ^1Au -108.6361397625
1 ^3Au -109.1527338937
2 ^3Au -109.1112856822
3 ^3Au -108.6372836624
Total SCF energy: -108.4858660686
Total RSTAR energy: -109.3916184704
Total CCSD energy: -109.1136912125
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1998232 | 5.43747 | 43856.117 | 1.15 |
| ^1Ag | 2 | 0.2669995 | 7.26543 | 58599.619 | 0.04 |
| ^1Ag | 3 | 0.3260116 | 8.87123 | 71551.276 | 6.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3467167 | 9.43464 | 76095.522 | 3.71 |
| ^3Ag | 2 | 0.3933594 | 10.70385 | 86332.399 | 5.79 |
| ^3Ag | 3 | 0.4989540 | 13.57723 | 109507.754 | 95.50 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3143102 | 8.55281 | 68983.110 | 11.03 |
| ^1B3u | 2 | 0.3460832 | 9.41740 | 75956.479 | 0.03 |
| ^1B3u | 3 | 0.4002972 | 10.89264 | 87855.089 | 4.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2658852 | 7.23510 | 58355.055 | 2.01 |
| ^3B3u | 2 | 0.3310309 | 9.00781 | 72652.879 | 31.41 |
| ^3B3u | 3 | 0.3367918 | 9.16457 | 73917.257 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3143102 | 8.55282 | 68983.114 | 11.03 |
| ^1B2u | 2 | 0.3460831 | 9.41740 | 75956.469 | 0.03 |
| ^1B2u | 3 | 0.4002971 | 10.89264 | 87855.069 | 4.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2658852 | 7.23510 | 58355.055 | 2.01 |
| ^3B2u | 2 | 0.3310309 | 9.00781 | 72652.878 | 31.41 |
| ^3B2u | 3 | 0.3367918 | 9.16457 | 73917.257 | 0.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2669995 | 7.26542 | 58599.606 | 0.03 |
| ^1B1g | 2 | 0.3260111 | 8.87121 | 71551.160 | 3.45 |
| ^1B1g | 3 | 0.3443729 | 9.37086 | 75581.108 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2016133 | 5.48618 | 44248.997 | 0.22 |
| ^3B1g | 2 | 0.2632475 | 7.16333 | 57776.140 | 0.77 |
| ^3B1g | 3 | 0.3556891 | 9.67879 | 78064.731 | 7.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1713822 | 4.66355 | 37614.055 | 93.98 |
| ^1B1u | 2 | 0.2385345 | 6.49086 | 52352.281 | 94.46 |
| ^1B1u | 3 | 0.5226101 | 14.22094 | 114699.649 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | -0.0090622 | -0.24659 | -1988.913 | 99.44 |
| ^3B1u | 2 | 0.0812670 | 2.21139 | 17836.037 | 99.27 |
| ^3B1u | 3 | 0.2051931 | 5.58359 | 45034.684 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1662199 | 4.52307 | 36481.048 | 94.52 |
| ^1B2g | 2 | 0.2628162 | 7.15159 | 57681.490 | 95.57 |
| ^1B2g | 3 | 0.5231070 | 14.23446 | 114808.706 | 56.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1187058 | 3.23015 | 26052.918 | 98.89 |
| ^3B2g | 2 | 0.2151252 | 5.85385 | 47214.520 | 99.01 |
| ^3B2g | 3 | 0.5380031 | 14.63981 | 118078.021 | 91.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1662199 | 4.52307 | 36481.048 | 94.52 |
| ^1B3g | 2 | 0.2628162 | 7.15159 | 57681.490 | 95.57 |
| ^1B3g | 3 | 0.5231070 | 14.23446 | 114808.706 | 56.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1187058 | 3.23015 | 26052.918 | 98.89 |
| ^3B3g | 2 | 0.2151252 | 5.85385 | 47214.520 | 99.01 |
| ^3B3g | 3 | 0.5380031 | 14.63981 | 118078.021 | 91.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1472179 | 4.00600 | 32310.594 | 95.87 |
| ^1Au | 2 | 0.1713827 | 4.66356 | 37614.152 | 93.98 |
| ^1Au | 3 | 0.6705050 | 18.24537 | 147158.829 | 77.64 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0812673 | 2.21140 | 17836.107 | 99.27 |
| ^3Au | 2 | 0.1239771 | 3.37359 | 27209.835 | 98.82 |
| ^3Au | 3 | 0.6744795 | 18.35352 | 148031.146 | 91.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9138680365
2 ^1Ag -108.8466916989
3 ^1Ag -108.7876796095
1 ^3Ag -108.7669745001
2 ^3Ag -108.7203318550
3 ^3Ag -108.6147371690
1 ^1B3u -108.7993810351
2 ^1B3u -108.7676080268
3 ^1B3u -108.7133939700
1 ^3B3u -108.8478060176
2 ^3B3u -108.7826603337
3 ^3B3u -108.7768994034
1 ^1B2u -108.7993810142
2 ^1B2u -108.7676080718
3 ^1B2u -108.7133940627
1 ^3B2u -108.8478060176
2 ^3B2u -108.7826603386
3 ^3B2u -108.7768994072
1 ^1B1g -108.8466917615
2 ^1B1g -108.7876801352
3 ^1B1g -108.7693183409
1 ^3B1g -108.9120779473
2 ^3B1g -108.8504437484
3 ^3B1g -108.7580021251
1 ^1B1u -108.9423089643
2 ^1B1u -108.8751566677
3 ^1B1u -108.5910811514
1 ^3B1u -109.1227533659
2 ^3B1u -109.0324242492
3 ^3B1u -108.9084980942
1 ^1B2g -108.9474713264
2 ^1B2g -108.8508750057
3 ^1B2g -108.5905842533
1 ^3B2g -108.9949853827
2 ^3B2g -108.8985660278
3 ^3B2g -108.5756881596
1 ^1B3g -108.9474713264
2 ^1B3g -108.8508750057
3 ^1B3g -108.5905842533
1 ^3B3g -108.9949853827
2 ^3B3g -108.8985660278
3 ^3B3g -108.5756881596
1 ^1Au -108.9664733105
2 ^1Au -108.9423085227
3 ^1Au -108.4431862454
1 ^3Au -109.0324239277
2 ^3Au -108.9897140792
3 ^3Au -108.4392116767
Total SCF energy: -108.4858660686
Total RSTAR energy: -109.1136912125
Total CC3 energy: -109.1966302743
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1423838 | 3.87446 | 31249.640 | 0.88 |
| ^1Ag | 2 | 0.2193969 | 5.97009 | 48152.063 | 0.04 |
| ^1Ag | 3 | 0.2648144 | 7.20597 | 58120.041 | 2.28 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1478605 | 4.02349 | 32451.632 | 0.25 |
| ^3Ag | 2 | 0.2576367 | 7.01065 | 56544.712 | 2.56 |
| ^3Ag | 3 | 0.3088552 | 8.40438 | 67785.881 | 1.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2401328 | 6.53435 | 52703.064 | 5.27 |
| ^1B3u | 2 | 0.2789399 | 7.59034 | 61220.228 | 0.03 |
| ^1B3u | 3 | 0.3241515 | 8.82061 | 71143.023 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1870212 | 5.08911 | 41046.414 | 1.83 |
| ^3B3u | 2 | 0.2557417 | 6.95909 | 56128.818 | 9.83 |
| ^3B3u | 3 | 0.2722992 | 7.40964 | 59762.760 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2401328 | 6.53435 | 52703.064 | 5.27 |
| ^1B2u | 2 | 0.2789399 | 7.59034 | 61220.228 | 0.03 |
| ^1B2u | 3 | 0.3241515 | 8.82061 | 71143.023 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1870212 | 5.08911 | 41046.414 | 1.83 |
| ^3B2u | 2 | 0.2557417 | 6.95909 | 56128.818 | 9.83 |
| ^3B2u | 3 | 0.2722992 | 7.40964 | 59762.760 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2193969 | 5.97009 | 48152.045 | 0.03 |
| ^1B1g | 2 | 0.2648073 | 7.20577 | 58118.489 | 1.25 |
| ^1B1g | 3 | 0.2809762 | 7.64575 | 61667.152 | 0.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1478585 | 4.02344 | 32451.199 | 0.25 |
| ^3B1g | 2 | 0.1995187 | 5.42918 | 43789.300 | 0.73 |
| ^3B1g | 3 | 0.3006138 | 8.18012 | 65977.100 | 2.60 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1195558 | 3.25328 | 26239.474 | 96.53 |
| ^1B1u | 2 | 0.1241058 | 3.37709 | 27238.081 | 96.31 |
| ^1B1u | 3 | 0.3338039 | 9.08327 | 73261.479 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0114612 | 0.31187 | 2515.434 | 99.35 |
| ^3B1u | 2 | 0.0689217 | 1.87546 | 15126.572 | 99.38 |
| ^3B1u | 3 | 0.1921523 | 5.22873 | 42172.557 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1388047 | 3.77707 | 30464.113 | 95.69 |
| ^1B2g | 2 | 0.2265260 | 6.16409 | 49716.720 | 96.27 |
| ^1B2g | 3 | 0.4589454 | 12.48854 | 100726.877 | 35.92 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1038988 | 2.82723 | 22803.143 | 98.99 |
| ^3B2g | 2 | 0.1932808 | 5.25944 | 42420.240 | 99.07 |
| ^3B2g | 3 | 0.4828429 | 13.13882 | 105971.773 | 20.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1388047 | 3.77707 | 30464.113 | 95.69 |
| ^1B3g | 2 | 0.2265260 | 6.16409 | 49716.720 | 96.27 |
| ^1B3g | 3 | 0.4589454 | 12.48854 | 100726.877 | 35.92 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1038988 | 2.82723 | 22803.143 | 98.99 |
| ^3B3g | 2 | 0.1932808 | 5.25944 | 42420.240 | 99.07 |
| ^3B3g | 3 | 0.4828429 | 13.13882 | 105971.773 | 20.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1033854 | 2.81326 | 22690.466 | 97.62 |
| ^1Au | 2 | 0.1241028 | 3.37701 | 27237.415 | 96.31 |
| ^1Au | 3 | 0.6098439 | 16.59470 | 133845.267 | 68.69 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0689146 | 1.87526 | 15125.012 | 99.38 |
| ^3Au | 2 | 0.0997686 | 2.71484 | 21896.670 | 98.95 |
| ^3Au | 3 | 0.5952660 | 16.19801 | 130645.793 | 5.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0542464384
2 ^1Ag -108.9772333282
3 ^1Ag -108.9318158820
1 ^3Ag -109.0487697567
2 ^3Ag -108.9389936088
3 ^3Ag -108.8877750718
1 ^1B3u -108.9564974446
2 ^1B3u -108.9176903873
3 ^1B3u -108.8724788058
1 ^3B3u -109.0096090513
2 ^3B3u -108.9408885587
3 ^3B3u -108.9243311023
1 ^1B2u -108.9564974446
2 ^1B2u -108.9176903873
3 ^1B2u -108.8724788058
1 ^3B2u -109.0096090513
2 ^3B2u -108.9408885587
3 ^3B2u -108.9243311023
1 ^1B1g -108.9772334119
2 ^1B1g -108.9318229496
3 ^1B1g -108.9156540528
1 ^3B1g -109.0487717314
2 ^3B1g -108.9971115423
3 ^3B1g -108.8960164864
1 ^1B1u -109.0770744322
2 ^1B1u -109.0725244445
3 ^1B1u -108.8628264105
1 ^3B1u -109.1851691133
2 ^3B1u -109.1277085410
3 ^3B1u -109.0044779657
1 ^1B2g -109.0578255608
2 ^1B2g -108.9701042304
3 ^1B2g -108.7376848512
1 ^3B2g -109.0927315089
2 ^3B2g -109.0033494360
3 ^3B2g -108.7137873466
1 ^1B3g -109.0578255608
2 ^1B3g -108.9701042304
3 ^1B3g -108.7376848512
1 ^3B3g -109.0927315089
2 ^3B3g -109.0033494360
3 ^3B3g -108.7137873466
1 ^1Au -109.0932449044
2 ^1Au -109.0725274781
3 ^1Au -108.5867863619
1 ^3Au -109.1277156496
2 ^3Au -109.0968617017
3 ^3Au -108.6013642342
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 157238.164 42839.646
Date and time (Linux) : Sat Jan 25 01:49:59 2020
Host name : nazare121
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 43 hours 40 minutes 42 seconds
Total wall time used in DALTON: 11 hours 54 minutes 2 seconds
Date and time (Linux) : Sat Jan 25 01:49:59 2020
Host name : nazare121
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