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BSE-PES/Data/diatomics/F2/QZ/f2_f2-26.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) : Wed Jan 22 20:02:34 2020
Host name : nazare065.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.30000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.981920 0.000000 1.000000 0.000000
IC 17.981920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28104.84 MHz ( 0.937477 cm-1)
@ Nuclear repulsion energy : 31.153846153846 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.16 seconds
Total CPU time used in HERMIT: 2.30 seconds
Total wall time used in HERMIT: 0.78 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
-26.386051 -1.806110 -0.790261
Huckel EHT eigenvalues for symmetry : 2
-0.804982
Huckel EHT eigenvalues for symmetry : 3
-0.804982
Huckel EHT eigenvalues for symmetry : 5
-26.386099 -1.446408 -0.555470
Huckel EHT eigenvalues for symmetry : 6
-0.655018
Huckel EHT eigenvalues for symmetry : 7
-0.655018
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:02:35 2020
Host name : nazare065.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ 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 9 | 3 1 1 0 2 1 1 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 18 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 0.23 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -198.632927770 2.29D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001275
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.764835038 4.75D-01 -1.32D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999151
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.771919500 9.72D-02 -7.08D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001267
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.772619731 3.59D-02 -7.00D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000366
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.772681996 7.13D-03 -6.23D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000656
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.772684550 7.93D-04 -2.55D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000604
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.772684594 8.89D-05 -4.40D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000607
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.772684594 9.40D-06 -5.75D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000607
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.772684594 7.94D-07 -7.93D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.772684594493 7.94D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.42463586 -1.78322394 -0.76496627 0.45549929 0.65262016
1.42495063 1.96445052 1.98967096 2.32439542 4.08866737
4.10657314 5.07805507 5.20293903 5.27957692 6.49281056
10.94942040 11.53488067 11.71986414 11.91054410 14.38178769
14.65500622 14.89366119 14.99798457
2 B3u -0.81852670 0.55213241 1.42722453 2.07732547 4.12319604
4.39636826 5.11796029 5.44025861 11.29770422 11.80007739
14.29481289 14.78244813 15.11680378 15.40223662 31.28301274
33.85567002
3 B2u -0.81852670 0.55213241 1.42722453 2.07732547 4.12319604
4.39636826 5.11796029 5.44025861 11.29770422 11.80007739
14.29481289 14.78244813 15.11680378 15.40223662 31.28301274
33.85567002
4 B1g 1.42495063 4.10657314 5.20293903 11.53488067 11.91054410
14.89366119 14.99798457 31.19380922
5 B1u -26.42436720 -1.48724945 0.11516970 0.53550628 0.90948061
1.73958590 2.01437343 2.35442496 3.45814559 4.95721583
5.07210451 5.37199691 5.40010329 6.24860705 7.69353679
11.34284939 11.92265818 12.26243591 12.95699843 14.42343456
14.91037197 15.47403755
6 B2g -0.65879558 0.66426451 2.12576016 2.37804249 4.58222752
5.23250207 5.36659901 6.23285956 11.95471941 12.89305290
14.40667357 14.96586629 15.21020709 16.35174261 31.58783479
34.19297953
7 B3g -0.65879558 0.66426451 2.12576016 2.37804249 4.58222752
5.23250207 5.36659901 6.23285956 11.95471941 12.89305290
14.40667357 14.96586629 15.21020709 16.35174261 31.58783480
34.19297953
8 Au 1.73958590 4.95721583 5.40010329 11.92265818 12.26243591
14.91037197 15.47403755 31.37724382
E(LUMO) : 0.11516970 au (symmetry 5)
- E(HOMO) : -0.65879558 au (symmetry 6)
------------------------------------------
gap : 0.77396528 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.904 0.441
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.772684594493
@ Nuclear repulsion: 31.153846153846
@ Electronic energy: -229.926530748339
@ Final gradient norm: 0.000000794391
Date and time (Linux) : Wed Jan 22 20:02:35 2020
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0063 0.0034 0.0879 0.0236 -0.0000 -0.2035
2 F :s 0.0044 0.6448 0.1747 0.0601 0.0534 -0.0000 -1.2554
3 F :s -0.0001 0.0018 -0.0080 -0.8694 -0.2380 -0.0000 1.9813
4 F :s -0.0015 0.0039 -0.0030 0.0470 -0.0119 0.0000 -2.3325
5 F :s -0.0018 -0.0352 0.1132 3.1005 0.5108 0.0000 -2.8680
6 F :pz -0.0051 -0.0947 0.6369 -0.0962 0.2250 0.0000 -0.1264
7 F :pz 0.0025 -0.0055 -0.0059 0.1096 -0.5964 -0.0000 -0.4976
8 F :pz 0.0032 0.0072 0.0220 -0.5405 2.7249 0.0000 2.3287
9 F :pz 0.0012 0.0149 -0.0180 0.2975 -1.3617 -0.0000 -0.3964
10 F :dxx -0.0006 0.0013 0.0008 -0.0318 -0.0067 -0.0037 0.0652
11 F :dyy -0.0006 0.0013 0.0008 -0.0318 -0.0067 0.0037 0.0652
12 F :dzz -0.0001 0.0021 -0.0028 -0.0329 -0.0129 -0.0000 0.0658
13 F :dxx 0.0012 -0.0019 -0.0001 -0.0598 -0.0176 -0.0268 0.1320
14 F :dyy 0.0012 -0.0019 -0.0001 -0.0598 -0.0176 0.0268 0.1320
15 F :dzz -0.0008 0.0005 -0.0022 -0.0587 -0.0071 0.0000 0.1649
16 F :dxx 0.0000 0.0007 -0.0049 -0.5726 -0.1598 -0.3476 0.9930
17 F :dyy 0.0000 0.0007 -0.0049 -0.5726 -0.1598 0.3476 0.9930
18 F :dzz 0.0001 0.0077 -0.0237 -0.5767 -0.1678 -0.0000 1.2106
19 F :fxxz -0.0001 0.0001 -0.0002 0.0029 -0.0138 -0.0007 -0.0106
20 F :fyyz -0.0001 0.0001 -0.0002 0.0029 -0.0138 0.0007 -0.0106
21 F :fzzz -0.0001 -0.0002 0.0007 0.0029 -0.0128 0.0000 -0.0118
22 F :fxxz -0.0002 -0.0004 -0.0028 0.0560 -0.2835 0.0091 -0.2496
23 F :fyyz -0.0002 -0.0004 -0.0028 0.0560 -0.2835 -0.0091 -0.2496
24 F :fzzz -0.0002 -0.0031 0.0015 0.0565 -0.2819 -0.0000 -0.2347
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0026 0.0073 0.0250
26 F :g500 -0.0003 0.0004 0.0002 -0.0212 -0.0052 0.0000 0.0501
27 F :g500 -0.0001 0.0006 -0.0002 -0.0204 -0.0041 0.0068 0.0429
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0026 -0.0073 0.0250
29 F :g500 -0.0001 0.0006 -0.0002 -0.0204 -0.0041 -0.0068 0.0429
30 F :g500 0.0000 0.0007 -0.0009 -0.0109 -0.0050 -0.0000 0.0189
Orbital 8 9 10 11 12 13
1 F :s 0.1230 0.0172 -0.0696 -0.0000 -0.3840 0.0000
2 F :s 0.6132 0.1814 0.0221 -0.0000 -0.8508 0.0000
3 F :s -1.2344 -0.2151 1.2621 0.0000 5.1068 -0.0000
4 F :s 1.0004 0.5457 -2.2763 -0.0000 -8.2656 0.0000
5 F :s 2.2146 -0.1221 -0.4532 0.0000 -2.6693 0.0000
6 F :pz -0.0933 -0.7160 -0.5249 0.0000 0.2960 0.0000
7 F :pz -0.7999 -1.5978 0.5220 -0.0000 -0.5061 -0.0000
8 F :pz 3.4779 6.3973 -2.0415 0.0000 2.7217 -0.0000
9 F :pz -0.8573 -0.5735 0.2466 -0.0000 -0.2901 0.0000
10 F :dxx -0.0424 -0.0043 0.0560 -0.0011 0.1561 0.0737
11 F :dyy -0.0424 -0.0043 0.0560 0.0011 0.1561 -0.0737
12 F :dzz -0.0429 -0.0064 -0.0164 0.0000 0.1727 -0.0000
13 F :dxx -0.1204 -0.0067 0.0724 -0.0075 0.3866 0.0224
14 F :dyy -0.1204 -0.0067 0.0724 0.0075 0.3866 -0.0224
15 F :dzz -0.0043 -0.0249 0.1621 0.0000 0.3528 0.0000
16 F :dxx -0.9394 0.0090 0.1674 -0.0420 1.3493 -0.2329
17 F :dyy -0.9394 0.0090 0.1674 0.0420 1.3493 0.2329
18 F :dzz -0.2965 -0.2273 0.4831 0.0000 1.3247 -0.0000
19 F :fxxz -0.0147 -0.0284 0.0236 0.0337 -0.0296 0.0006
20 F :fyyz -0.0147 -0.0284 0.0236 -0.0337 -0.0296 -0.0006
21 F :fzzz -0.0182 -0.0274 0.0136 0.0000 -0.0258 0.0000
22 F :fxxz -0.3810 -0.6997 0.2091 -0.3464 -0.3807 -0.0183
23 F :fyyz -0.3810 -0.6997 0.2091 0.3464 -0.3807 0.0183
24 F :fzzz -0.3627 -0.7347 0.4391 -0.0000 -0.4329 0.0000
25 F :g500 -0.0102 -0.0048 0.0291 -0.0003 0.0547 0.0477
26 F :g500 -0.0205 -0.0096 0.0583 0.0000 0.1095 0.0000
27 F :g500 -0.0318 0.0021 0.0022 0.0055 0.1166 0.0501
28 F :g500 -0.0102 -0.0048 0.0291 0.0003 0.0547 -0.0477
29 F :g500 -0.0318 0.0021 0.0022 -0.0055 0.1166 -0.0501
30 F :g500 -0.0256 0.0015 -0.0239 0.0000 0.0654 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6843 0.3372 -0.1785 -0.7085 0.1114 -0.0000 -0.5794
2 F :px -0.0057 -0.5029 -0.1055 -1.6166 -0.3393 -0.0000 1.2579
3 F :px 0.0023 2.3857 0.4607 6.9691 1.6735 0.0000 -6.8335
4 F :px -0.0219 -1.0877 -0.0482 -0.6717 -0.2187 -0.0000 0.6658
5 F :dxz -0.0018 -0.0003 -0.0091 0.0018 0.0416 -0.0000 0.0221
6 F :dxz -0.0030 -0.0027 -0.0596 0.0098 -0.0387 -0.0000 0.0199
7 F :dxz -0.0120 -0.0232 -0.6176 0.1526 -0.2113 0.0000 -0.1036
8 F :fxxx 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 0.0140 0.0706
9 F :fxyy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 -0.0421 0.0706
10 F :fxzz 0.0008 -0.0113 0.0009 -0.0323 0.0176 -0.0000 0.0775
11 F :fxxx -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 -0.1493 1.0437
12 F :fxyy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 0.4479 1.0437
13 F :fxzz 0.0033 -0.2515 -0.0618 -0.7606 -0.6210 -0.0000 0.9593
14 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 0.0015 0.0136
15 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 -0.0044 0.0136
16 F :g500 -0.0006 0.0009 0.0122 -0.0017 0.0386 -0.0000 0.0105
Orbital 8 9 10 11
1 F :px 0.0326 0.3502 -0.0000 5.2992
2 F :px -0.0521 -0.2849 0.0000 -2.5159
3 F :px 0.4856 0.1370 0.0000 -5.7991
4 F :px -0.0425 -0.1075 0.0000 -1.0770
5 F :dxz 0.1479 0.0019 0.0000 -0.0222
6 F :dxz 0.0299 0.2835 -0.0000 0.3024
7 F :dxz -0.4416 -0.0091 -0.0000 -0.0003
8 F :fxxx -0.0072 0.0037 -0.0014 0.0518
9 F :fxyy -0.0072 0.0037 0.0041 0.0518
10 F :fxzz -0.0138 0.0052 0.0000 0.0151
11 F :fxxx -0.1232 -0.0278 -0.0024 0.5634
12 F :fxyy -0.1232 -0.0278 0.0072 0.5634
13 F :fxzz 0.0454 -0.0769 -0.0000 0.5671
14 F :g500 0.0881 0.1284 -0.1440 -0.0516
15 F :g500 0.0881 0.1284 0.4319 -0.0516
16 F :g500 0.1050 -0.2406 -0.0000 -0.0196
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6843 0.3372 -0.1785 -0.7085 0.1114 0.0000 -0.5794
2 F :py -0.0057 -0.5029 -0.1055 -1.6166 -0.3393 -0.0000 1.2579
3 F :py 0.0023 2.3857 0.4607 6.9691 1.6735 0.0000 -6.8335
4 F :py -0.0219 -1.0877 -0.0482 -0.6717 -0.2187 -0.0000 0.6658
5 F :dyz -0.0018 -0.0003 -0.0091 0.0018 0.0416 0.0000 0.0221
6 F :dyz -0.0030 -0.0027 -0.0596 0.0098 -0.0387 -0.0000 0.0199
7 F :dyz -0.0120 -0.0232 -0.6176 0.1526 -0.2113 0.0000 -0.1036
8 F :fxxy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 -0.0421 0.0706
9 F :fyyy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 0.0140 0.0706
10 F :fyzz 0.0008 -0.0113 0.0009 -0.0323 0.0176 -0.0000 0.0775
11 F :fxxy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 0.4479 1.0437
12 F :fyyy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 -0.1493 1.0437
13 F :fyzz 0.0033 -0.2515 -0.0618 -0.7606 -0.6210 -0.0000 0.9593
14 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 -0.0044 0.0136
15 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 0.0015 0.0136
16 F :g500 -0.0006 0.0009 0.0122 -0.0017 0.0386 0.0000 0.0105
Orbital 8 9 10 11
1 F :py 0.0326 0.3502 0.0000 5.2992
2 F :py -0.0521 -0.2849 -0.0000 -2.5159
3 F :py 0.4856 0.1370 -0.0000 -5.7991
4 F :py -0.0425 -0.1075 -0.0000 -1.0770
5 F :dyz 0.1479 0.0019 0.0000 -0.0222
6 F :dyz 0.0299 0.2835 -0.0000 0.3024
7 F :dyz -0.4416 -0.0091 -0.0000 -0.0003
8 F :fxxy -0.0072 0.0037 0.0041 0.0518
9 F :fyyy -0.0072 0.0037 -0.0014 0.0518
10 F :fyzz -0.0138 0.0052 0.0000 0.0151
11 F :fxxy -0.1232 -0.0278 0.0072 0.5634
12 F :fyyy -0.1232 -0.0278 -0.0024 0.5634
13 F :fyzz 0.0454 -0.0769 0.0000 0.5671
14 F :g500 0.0881 0.1284 0.4319 -0.0516
15 F :g500 0.0881 0.1284 -0.1440 -0.0516
16 F :g500 0.1050 -0.2406 0.0000 -0.0196
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0074 0.0023 0.1474 -0.0114 -0.0000 -0.1802 -0.0195
2 F :dxy 0.0537 0.0151 0.0448 0.0372 0.0000 3.9773 0.5508
3 F :dxy 0.6951 0.0839 -0.4657 -0.0186 -0.0000 0.1085 -0.0115
4 F :fxyz 0.0014 -0.0673 0.0012 0.0273 0.0000 -0.1167 0.7984
5 F :fxyz -0.0181 0.6927 -0.0366 0.0392 0.0000 0.0527 -0.3136
6 F :g500 -0.0146 0.0006 0.0955 -0.0796 -0.2041 -0.5043 -0.0642
7 F :g500 -0.0146 0.0006 0.0955 -0.0796 0.2041 -0.5043 -0.0642
8 F :g500 -0.0137 -0.0111 0.1003 0.4531 0.0000 -0.5007 -0.0964
Orbital 8
1 F :dxy -3.7852
2 F :dxy 15.3321
3 F :dxy -0.4313
6 F :g500 -1.6349
7 F :g500 -1.6349
8 F :g500 -1.6411
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0041 0.0013 0.0371 0.0908 -0.0000 -0.1101
2 F :s 0.0042 0.7064 -0.2389 0.0421 0.1381 -0.0000 -0.6539
3 F :s -0.0002 0.0092 -0.0143 -0.3315 -1.1412 0.0000 1.0373
4 F :s -0.0013 0.0024 0.0394 0.2114 -1.0891 -0.0000 -1.3677
5 F :s -0.0014 0.0095 -0.4751 0.0638 9.0965 -0.0000 -0.2620
6 F :pz -0.0050 0.1034 0.6934 -0.4035 0.0900 0.0000 -0.6575
7 F :pz 0.0029 -0.0007 0.0498 0.3151 -0.2459 0.0000 -0.7603
8 F :pz 0.0019 -0.0142 -0.2527 -1.6714 1.1831 -0.0000 3.7429
9 F :pz 0.0010 -0.0131 0.5182 1.5861 -2.9068 0.0000 -1.0693
10 F :dxx -0.0005 0.0022 -0.0020 -0.0131 -0.0340 -0.0028 0.0348
11 F :dyy -0.0005 0.0022 -0.0020 -0.0131 -0.0340 0.0028 0.0348
12 F :dzz -0.0001 0.0005 0.0001 -0.0132 -0.0360 0.0000 0.0349
13 F :dxx 0.0013 -0.0008 -0.0020 -0.0232 -0.0784 -0.0373 0.0677
14 F :dyy 0.0013 -0.0008 -0.0020 -0.0232 -0.0784 0.0373 0.0677
15 F :dzz -0.0008 -0.0003 0.0020 -0.0172 -0.0981 0.0000 0.0813
16 F :dxx 0.0000 0.0049 0.0035 -0.1534 -1.0085 -0.3994 0.3890
17 F :dyy 0.0000 0.0049 0.0035 -0.1534 -1.0085 0.3994 0.3890
18 F :dzz 0.0003 -0.0000 -0.0004 -0.2989 -0.9163 0.0000 1.0486
19 F :fxxz -0.0001 -0.0000 0.0022 0.0119 -0.0053 0.0010 -0.0290
20 F :fyyz -0.0001 -0.0000 0.0022 0.0119 -0.0053 -0.0010 -0.0290
21 F :fzzz -0.0001 0.0002 0.0022 0.0088 -0.0037 0.0000 -0.0217
22 F :fxxz -0.0000 0.0006 0.0288 0.1666 -0.1122 -0.0082 -0.4046
23 F :fyyz -0.0000 0.0006 0.0288 0.1666 -0.1122 0.0082 -0.4046
24 F :fzzz -0.0001 0.0012 0.0315 0.1852 -0.1238 0.0000 -0.4585
25 F :g500 -0.0002 0.0004 -0.0005 -0.0049 -0.0114 0.0084 0.0151
26 F :g500 -0.0003 0.0009 -0.0010 -0.0098 -0.0228 0.0000 0.0302
27 F :g500 -0.0001 0.0006 -0.0002 -0.0059 -0.0274 0.0080 0.0160
28 F :g500 -0.0002 0.0004 -0.0005 -0.0049 -0.0114 -0.0084 0.0151
29 F :g500 -0.0001 0.0006 -0.0002 -0.0059 -0.0274 -0.0080 0.0160
30 F :g500 0.0000 0.0001 0.0001 -0.0035 -0.0127 0.0000 0.0075
Orbital 8 9 10 11 12
1 F :s 0.2025 0.0567 -0.0000 0.1589 -0.3567
2 F :s 1.1644 0.3005 -0.0000 0.2741 -0.8273
3 F :s -2.4027 -1.2211 0.0000 -2.1041 5.7650
4 F :s 0.9775 1.3311 -0.0000 3.6267 -7.9982
5 F :s 9.4594 -0.0680 -0.0000 0.0190 -7.3510
6 F :pz -0.1640 0.0416 -0.0000 -0.3005 0.0493
7 F :pz -0.3308 -3.6204 0.0000 0.6398 0.3495
8 F :pz 1.5801 14.2586 0.0000 -4.5732 -2.1764
9 F :pz -2.2775 0.0536 0.0000 0.9329 1.4884
10 F :dxx -0.0705 -0.0312 -0.0300 -0.0867 0.1326
11 F :dyy -0.0705 -0.0312 0.0300 -0.0867 0.1326
12 F :dzz -0.0651 -0.0012 0.0000 -0.0284 0.2015
13 F :dxx -0.1906 -0.0456 -0.0093 -0.1696 0.4220
14 F :dyy -0.1906 -0.0456 0.0093 -0.1696 0.4220
15 F :dzz -0.1643 -0.2227 0.0000 -0.1118 0.5200
16 F :dxx -1.8600 -0.3198 0.0572 -0.3660 2.0761
17 F :dyy -1.8600 -0.3198 -0.0572 -0.3660 2.0761
18 F :dzz -1.1892 -2.3091 0.0000 -0.9053 1.5376
19 F :fxxz -0.0093 -0.0251 -0.0272 0.0688 0.0221
20 F :fyyz -0.0093 -0.0251 0.0272 0.0688 0.0221
21 F :fzzz -0.0048 -0.0249 0.0000 0.0549 0.0106
22 F :fxxz -0.1557 -1.3711 0.3575 0.6996 0.2756
23 F :fyyz -0.1557 -1.3711 -0.3575 0.6996 0.2756
24 F :fzzz -0.1834 -1.3975 -0.0000 0.7861 0.3058
25 F :g500 -0.0223 -0.0202 -0.0201 -0.0358 0.0444
26 F :g500 -0.0447 -0.0405 -0.0000 -0.0717 0.0888
27 F :g500 -0.0585 -0.0075 -0.0140 -0.0261 0.1421
28 F :g500 -0.0223 -0.0202 0.0201 -0.0358 0.0444
29 F :g500 -0.0585 -0.0075 0.0140 -0.0261 0.1421
30 F :g500 -0.0289 0.0132 0.0000 -0.0018 0.0818
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7495 -0.3054 -0.4669 0.4633 0.0000 0.6400 0.1298
2 F :px -0.0033 0.5726 -1.1765 1.4842 -0.0000 -1.5694 -0.0514
3 F :px -0.0041 -2.6511 5.0722 -6.1543 0.0000 7.9655 0.1291
4 F :px 0.0160 1.6815 -1.0716 0.4935 -0.0000 -0.9646 0.1617
5 F :dxz 0.0000 0.0024 0.0007 -0.0042 0.0000 -0.0119 0.1602
6 F :dxz -0.0002 0.0021 0.0815 0.0784 0.0000 -0.0055 -0.0071
7 F :dxz 0.0019 -0.0088 0.7642 0.8323 -0.0000 -0.0345 -0.5975
8 F :fxxx 0.0002 0.0125 -0.0220 0.0238 0.0134 -0.0740 -0.0036
9 F :fxyy 0.0002 0.0125 -0.0220 0.0238 -0.0402 -0.0740 -0.0036
10 F :fxzz 0.0007 0.0119 -0.0220 0.0249 -0.0000 -0.0736 0.0053
11 F :fxxx 0.0003 0.2734 -0.5445 0.6580 -0.1522 -1.1585 -0.0004
12 F :fxyy 0.0003 0.2734 -0.5445 0.6580 0.4567 -1.1585 -0.0004
13 F :fxzz 0.0011 0.2712 -0.5351 0.6709 -0.0000 -1.1247 -0.1866
14 F :g500 0.0000 0.0013 -0.0171 -0.0188 -0.0005 -0.0054 0.1045
15 F :g500 0.0000 0.0013 -0.0171 -0.0188 0.0016 -0.0054 0.1045
16 F :g500 0.0001 0.0014 -0.0146 -0.0153 0.0000 -0.0094 0.0913
Orbital 8 9 10 11
1 F :px 0.0015 0.0000 1.0338 5.1343
2 F :px 0.6106 -0.0000 -0.4794 -2.3359
3 F :px -2.2541 -0.0000 -1.3165 -5.9750
4 F :px -0.0753 -0.0000 -0.2353 -0.9412
5 F :dxz -0.0806 0.0000 0.0050 0.0173
6 F :dxz 0.0773 -0.0000 0.1884 -0.5425
7 F :dxz 1.0436 0.0000 0.2252 -0.0439
8 F :fxxx -0.0054 0.0037 0.0537 0.0221
9 F :fxyy -0.0054 -0.0111 0.0537 0.0221
10 F :fxzz 0.0425 0.0000 -0.1134 0.1029
11 F :fxxx 0.3944 0.0005 0.1336 0.5900
12 F :fxyy 0.3944 -0.0015 0.1336 0.5900
13 F :fxzz -0.3954 0.0000 0.0414 0.5892
14 F :g500 -0.0491 -0.1446 -0.1895 0.0953
15 F :g500 -0.0491 0.4339 -0.1895 0.0953
16 F :g500 -0.0719 0.0000 0.1822 0.0368
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7495 -0.3054 -0.4669 0.4633 0.0000 0.6400 0.1298
2 F :py -0.0033 0.5726 -1.1765 1.4842 -0.0000 -1.5694 -0.0514
3 F :py -0.0041 -2.6511 5.0722 -6.1543 0.0000 7.9655 0.1291
4 F :py 0.0160 1.6815 -1.0716 0.4935 -0.0000 -0.9646 0.1617
5 F :dyz 0.0000 0.0024 0.0007 -0.0042 -0.0000 -0.0119 0.1602
6 F :dyz -0.0002 0.0021 0.0815 0.0784 0.0000 -0.0055 -0.0071
7 F :dyz 0.0019 -0.0088 0.7642 0.8323 -0.0000 -0.0345 -0.5975
8 F :fxxy 0.0002 0.0125 -0.0220 0.0238 -0.0402 -0.0740 -0.0036
9 F :fyyy 0.0002 0.0125 -0.0220 0.0238 0.0134 -0.0740 -0.0036
10 F :fyzz 0.0007 0.0119 -0.0220 0.0249 -0.0000 -0.0736 0.0053
11 F :fxxy 0.0003 0.2734 -0.5445 0.6580 0.4567 -1.1585 -0.0004
12 F :fyyy 0.0003 0.2734 -0.5445 0.6580 -0.1522 -1.1585 -0.0004
13 F :fyzz 0.0011 0.2712 -0.5351 0.6709 -0.0000 -1.1247 -0.1866
14 F :g500 0.0000 0.0013 -0.0171 -0.0188 0.0016 -0.0054 0.1045
15 F :g500 0.0000 0.0013 -0.0171 -0.0188 -0.0005 -0.0054 0.1045
16 F :g500 0.0001 0.0014 -0.0146 -0.0153 -0.0000 -0.0094 0.0913
Orbital 8 9 10 11
1 F :py 0.0015 0.0000 1.0338 5.1343
2 F :py 0.6106 -0.0000 -0.4794 -2.3359
3 F :py -2.2541 -0.0000 -1.3165 -5.9750
4 F :py -0.0753 -0.0000 -0.2353 -0.9412
5 F :dyz -0.0806 0.0000 0.0050 0.0173
6 F :dyz 0.0773 -0.0000 0.1884 -0.5425
7 F :dyz 1.0436 0.0000 0.2252 -0.0439
8 F :fxxy -0.0054 -0.0111 0.0537 0.0221
9 F :fyyy -0.0054 0.0037 0.0537 0.0221
10 F :fyzz 0.0425 0.0000 -0.1134 0.1029
11 F :fxxy 0.3944 -0.0015 0.1336 0.5900
12 F :fyyy 0.3944 0.0005 0.1336 0.5900
13 F :fyzz -0.3954 0.0000 0.0414 0.5892
14 F :g500 -0.0491 0.4339 -0.1895 0.0953
15 F :g500 -0.0491 -0.1446 -0.1895 0.0953
16 F :g500 -0.0719 0.0000 0.1822 0.0368
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0055 0.0601 0.1474 0.0000 0.0067 -0.1945 0.0442
2 F :dxy 0.0746 0.0186 0.0069 0.0000 -0.0897 4.0222 -0.7056
3 F :dxy 0.7989 -0.1145 -0.5822 -0.0000 0.0473 0.1301 -0.0886
4 F :fxyz -0.0020 0.0543 -0.0268 0.0000 -0.0818 -0.1309 -0.8180
5 F :fxyz 0.0163 -0.7150 0.3622 -0.0000 -0.0351 0.0495 0.4302
6 F :g500 -0.0167 0.0401 0.0935 -0.2042 -0.0700 -0.5094 0.1030
7 F :g500 -0.0167 0.0401 0.0935 0.2042 -0.0700 -0.5094 0.1030
8 F :g500 -0.0160 0.0281 0.1040 -0.0000 0.4740 -0.5098 0.0257
Orbital 8
1 F :dxy -3.7925
2 F :dxy 15.3401
3 F :dxy -0.4761
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6303
Total CPU time used in SIRIUS : 0.94 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Wed Jan 22 20:02:35 2020
Host name : nazare065.cluster
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 : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.4149992247522505
Iter. 1: Coupled cluster CC2 energy : -199.4149545890293211
Iter. 2: Coupled cluster CC2 energy : -199.4218695787077138
Iter. 3: Coupled cluster CC2 energy : -199.4230936851390936
Iter. 4: Coupled cluster CC2 energy : -199.4229921366190581
Iter. 5: Coupled cluster CC2 energy : -199.4229781082712236
Iter. 6: Coupled cluster CC2 energy : -199.4229887823470619
Iter. 7: Coupled cluster CC2 energy : -199.4229885322595806
Iter. 8: Coupled cluster CC2 energy : -199.4229885144827676
Iter. 9: Coupled cluster CC2 energy : -199.4229885053119915
CC2 energy converged to within 0.10D-07 is -199.422988505312
Final 2-norm of the CC vector function: 1.25570818D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7726845945
Total MP2 energy: -199.4149992248
Total CC2 energy: -199.4229885053
+--------------------------------------------+
! 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: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8916976030 24.2643260755
2 0.8957240700 24.3738918162
3 0.9054794800 24.6393500241
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.531290902269689
@@ 1 2 -198.527264435262651
@@ 1 3 -198.517509025326461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0851 %
Double Excitation Contribution : 3.9149 %
||T1||/||T2|| : 4.9541
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 | | -0.325514 |
| 3 3 | 1 1 | 97 | | 0.325514 |
| 6 6 | 1 1 | 168 | | 0.610398 |
| 7 7 | 1 1 | 183 | | -0.610398 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.045883 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.045883 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.068110 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.068110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196046
Printed all double excitations greater than 0.039572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1316 %
Double Excitation Contribution : 4.8684 %
||T1||/||T2|| : 4.4205
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 | | 0.813139 |
| 2 2 | 1 1 | 82 | | 0.324999 |
| 3 3 | 1 1 | 97 | | 0.324999 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.061467 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.068800 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3000 %
Double Excitation Contribution : 6.7000 %
||T1||/||T2|| : 3.7317
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 | | -0.447093 |
| 2 2 | 1 1 | 82 | | 0.337575 |
| 3 3 | 1 1 | 97 | | 0.337575 |
| 6 6 | 1 1 | 168 | | 0.493873 |
| 7 7 | 1 1 | 183 | | 0.493873 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.086071 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.086071 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.083666 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.083666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051769
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8313031707 22.6209099724
2 0.8694804726 23.6597672035
3 0.8764066786 23.8482388568
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.591685334629972
@@ 1 2 -198.553508032693145
@@ 1 3 -198.546581826667364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8901 %
Double Excitation Contribution (+/-): 0.4852 % / 0.6247 %
||T1||/||T2|| : 9.4393
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 | | 0.233509 |
| 2 2 | 1 1 | 82 | | -0.441857 |
| 3 3 | 1 1 | 97 | | -0.441857 |
| 6 6 | 1 1 | 168 | | 0.492417 |
| 7 7 | 1 1 | 183 | | 0.492417 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.023693 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.023693 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.024846 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.024846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6929 %
Double Excitation Contribution (+/-): 0.4215 % / 0.8856 %
||T1||/||T2|| : 8.6894
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 | | 0.445274 |
| 3 3 | 1 1 | 97 | | -0.445274 |
| 6 6 | 1 1 | 168 | | -0.539972 |
| 7 7 | 1 1 | 183 | | 0.539972 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | -0.023917 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.025861 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | 0.023917 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.025861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.3764 % / 0.8603 %
||T1||/||T2|| : 8.9363
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 | | 0.865380 |
| 5 5 | 1 2 | 140 | | -0.427652 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.031163 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.027467 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.022287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1949031391 5.3035842005
2 0.7394657262 20.1218859850
3 0.8052077903 21.9108185520
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.228085366259535
@@ 2 2 -198.683522779139992
@@ 2 3 -198.617780714963828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7906 %
Double Excitation Contribution : 4.2094 %
||T1||/||T2|| : 4.7704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.960732 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.126676 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.050913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1992 %
Double Excitation Contribution : 5.8008 %
||T1||/||T2|| : 4.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.949470 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.119190 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.055748 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.048345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194113
Printed all double excitations greater than 0.048170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8276 %
Double Excitation Contribution : 7.1724 %
||T1||/||T2|| : 3.5976
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 | | 0.955275 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.055430 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.059520 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.166915 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.064482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053562
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473176745 4.0087178424
2 0.7247895674 19.7225273902
3 0.7886063875 21.4590714008
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.275670830787760
@@ 2 2 -198.698198937900798
@@ 2 3 -198.634382117808372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2969 % / 0.9065 %
||T1||/||T2|| : 9.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.972235 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.024629 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.053652 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.023712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0907 %
Double Excitation Contribution (+/-): 0.6741 % / 1.2352 %
||T1||/||T2|| : 7.1677
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 | | 0.270275 |
| 5 6 | 2 1 | 112 | | 0.930982 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.056212 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8933 %
Double Excitation Contribution (+/-): 1.2117 % / 1.8950 %
||T1||/||T2|| : 5.5846
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 | | 0.938705 |
| 5 6 | 2 1 | 112 | | -0.235016 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.076912 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.037616 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.038280 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.086347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035252
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1949031391 5.3035842005
2 0.7394657262 20.1218859850
3 0.8052077903 21.9108185520
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.228085366259506
@@ 3 2 -198.683522779139992
@@ 3 3 -198.617780714963828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7906 %
Double Excitation Contribution : 4.2094 %
||T1||/||T2|| : 4.7704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.960732 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.126676 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.050913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1992 %
Double Excitation Contribution : 5.8008 %
||T1||/||T2|| : 4.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.949470 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.119190 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.055748 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.048345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194113
Printed all double excitations greater than 0.048170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8276 %
Double Excitation Contribution : 7.1724 %
||T1||/||T2|| : 3.5976
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 | | 0.955275 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.055430 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.059520 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.166915 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.064482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192694
Printed all double excitations greater than 0.053562
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473176745 4.0087178424
2 0.7247895674 19.7225273902
3 0.7886063875 21.4590714008
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.275670830787732
@@ 3 2 -198.698198937900798
@@ 3 3 -198.634382117808372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2969 % / 0.9065 %
||T1||/||T2|| : 9.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.972235 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.053652 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.023712 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.024629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0907 %
Double Excitation Contribution (+/-): 0.6741 % / 1.2352 %
||T1||/||T2|| : 7.1677
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 | | 0.270275 |
| 5 7 | 2 1 | 120 | | 0.930982 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.056212 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8933 %
Double Excitation Contribution (+/-): 1.2117 % / 1.8950 %
||T1||/||T2|| : 5.5846
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 | | 0.938705 |
| 5 7 | 2 1 | 120 | | -0.235016 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.076912 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.037616 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.038280 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.086347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035252
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8916484468 24.2629884667
2 0.8916973816 24.2643200497
3 0.9076424806 24.6982082636
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.531340058489576
@@ 4 2 -198.531291123711469
@@ 4 3 -198.515346024760476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0069 %
Double Excitation Contribution : 3.9931 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.334532 |
| 3 2 | 1 1 | 25 | | -0.334971 |
| 6 7 | 1 1 | 86 | | -0.604329 |
| 7 6 | 1 1 | 71 | | 0.605126 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.066828 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.066740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7140 %
Double Excitation Contribution : 4.2860 %
||T1||/||T2|| : 4.7257
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 | | -0.323792 |
| 3 2 | 1 1 | 25 | | -0.325945 |
| 6 7 | 1 1 | 86 | | 0.607282 |
| 7 6 | 1 1 | 71 | | 0.611164 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.068195 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.067768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8336 %
Double Excitation Contribution : 8.1664 %
||T1||/||T2|| : 3.3534
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 | | 0.597984 |
| 3 2 | 1 1 | 25 | | 0.598034 |
| 6 7 | 1 1 | 86 | | 0.316369 |
| 7 6 | 1 1 | 71 | | 0.316359 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.072121 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.072116 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.121169 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.121164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8694807438 23.6597745839
2 0.8919941687 24.2723960363
3 0.9065627250 24.6688266195
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.553507761466619
@@ 4 2 -198.530994336656391
@@ 4 3 -198.516425780344264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6929 %
Double Excitation Contribution (+/-): 0.4215 % / 0.8856 %
||T1||/||T2|| : 8.6894
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 | | -0.445268 |
| 3 2 | 1 1 | 25 | | -0.445275 |
| 6 7 | 1 1 | 86 | | 0.539974 |
| 7 6 | 1 1 | 71 | | 0.539975 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.023917 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.025861 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.023917 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.025861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4852 %
Double Excitation Contribution (+/-): 0.4800 % / 1.0348 %
||T1||/||T2|| : 8.0631
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 | | -0.344708 |
| 3 2 | 1 1 | 25 | | 0.344723 |
| 6 7 | 1 1 | 86 | | 0.609356 |
| 7 6 | 1 1 | 71 | | -0.609348 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.031059 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.033492 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.031061 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.033494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4241 %
Double Excitation Contribution (+/-): 1.4343 % / 2.1416 %
||T1||/||T2|| : 5.1928
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 | | 0.534502 |
| 3 2 | 1 1 | 25 | | 0.534609 |
| 6 7 | 1 1 | 86 | | 0.441133 |
| 7 6 | 1 1 | 71 | | 0.441215 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.054043 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.054030 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.040375 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.043152 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.040367 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.043144 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.058724 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.058711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037820
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5684036430 15.4670499167
2 0.7677722013 20.8921443548
3 0.8298189641 22.5805226559
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.854584862287396
@@ 5 2 -198.655216304032137
@@ 5 3 -198.593169541246425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5960 %
Double Excitation Contribution : 3.4040 %
||T1||/||T2|| : 5.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.272585 |
| 3 7 | 1 1 | 184 | | -0.272585 |
| 5 1 | 1 3 | 57 | | 0.882142 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.078762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7230 %
Double Excitation Contribution : 5.2770 %
||T1||/||T2|| : 4.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.686085 |
| 3 7 | 1 1 | 184 | | -0.686085 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.091645 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.091645 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.070455 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.070455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7412 %
Double Excitation Contribution : 6.2588 %
||T1||/||T2|| : 3.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.598885 |
| 3 7 | 1 1 | 184 | | 0.598885 |
| 5 1 | 1 3 | 57 | | 0.333125 |
| 5 1 | 2 3 | 58 | | 0.263414 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.099058 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.099058 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.066025 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.054413 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.054413 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193640
Printed all double excitations greater than 0.050035
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3048442928 8.2952351751
2 0.7335498563 19.9609069775
3 0.7548728045 20.5411339132
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.118144212529558
@@ 5 2 -198.689438648993132
@@ 5 3 -198.668115700801167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4910 %
Double Excitation Contribution (+/-): 0.1342 % / 0.3748 %
||T1||/||T2|| : 13.9815
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 | | 0.969021 |
| 5 1 | 2 3 | 58 | | -0.220075 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.014912 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3032 %
Double Excitation Contribution (+/-): 0.7279 % / 0.9689 %
||T1||/||T2|| : 7.6115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.686564 |
| 3 7 | 1 1 | 184 | | 0.686564 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.044096 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.044096 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.039381 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.039381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0751 %
Double Excitation Contribution (+/-): 0.7108 % / 1.2141 %
||T1||/||T2|| : 7.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.695541 |
| 3 7 | 1 1 | 184 | | 0.695541 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.045320 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.045320 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.028811 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.028811 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.042154 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.042154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027748
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3375248986 9.1845196953
2 0.6615131762 18.0006891977
3 0.8514810089 23.1699768799
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.085463606745833
@@ 6 2 -198.761475329106048
@@ 6 3 -198.571507496439153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3513 %
Double Excitation Contribution : 5.6487 %
||T1||/||T2|| : 4.0869
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 | 46 | | 0.954391 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.060515 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.159652 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.054088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194269
Printed all double excitations greater than 0.047534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5071 %
Double Excitation Contribution : 5.4929 %
||T1||/||T2|| : 4.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.961988 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.053163 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.126798 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.058194 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.049618 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.048874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194430
Printed all double excitations greater than 0.046874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2314 %
Double Excitation Contribution : 4.7686 %
||T1||/||T2|| : 4.4688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.905384 |
| 5 2 | 2 1 | 47 | | -0.340519 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.047731 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.104447 |
| 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | 0.048549 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.044057 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.045998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043674
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3009446028 8.1891192128
2 0.6490306975 17.6610236731
3 0.8451032680 22.9964297213
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.122043902507073
@@ 6 2 -198.773957807834989
@@ 6 3 -198.577885237361500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5768 %
Double Excitation Contribution (+/-): 0.2992 % / 1.1240 %
||T1||/||T2|| : 8.3225
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 | 46 | | 0.972341 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.027890 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.064983 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.026655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9847 %
Double Excitation Contribution (+/-): 0.7556 % / 1.2597 %
||T1||/||T2|| : 6.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.976989 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.062645 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.058774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2623 %
Double Excitation Contribution (+/-): 0.5984 % / 1.1393 %
||T1||/||T2|| : 7.5199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.866241 |
| 5 2 | 2 1 | 47 | | -0.462754 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.046682 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.048646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198255
Printed all double excitations greater than 0.026364
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3375248986 9.1845196953
2 0.6615131762 18.0006891977
3 0.8514810089 23.1699768799
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.085463606745833
@@ 7 2 -198.761475329106048
@@ 7 3 -198.571507496439153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3513 %
Double Excitation Contribution : 5.6487 %
||T1||/||T2|| : 4.0869
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 | 54 | | 0.954391 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.060515 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.159652 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.054088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194269
Printed all double excitations greater than 0.047534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5071 %
Double Excitation Contribution : 5.4929 %
||T1||/||T2|| : 4.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.961988 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.053163 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.126798 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.058194 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.049618 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.048874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194430
Printed all double excitations greater than 0.046874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2314 %
Double Excitation Contribution : 4.7686 %
||T1||/||T2|| : 4.4688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.905384 |
| 5 3 | 2 1 | 55 | | -0.340519 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.047731 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.104447 |
| 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | 0.048549 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.044057 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.045998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043674
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3009446028 8.1891192128
2 0.6490306975 17.6610236731
3 0.8451032680 22.9964297213
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.122043902507073
@@ 7 2 -198.773957807834989
@@ 7 3 -198.577885237361500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5768 %
Double Excitation Contribution (+/-): 0.2992 % / 1.1240 %
||T1||/||T2|| : 8.3225
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 | 54 | | 0.972341 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.027890 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.064983 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.026655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9847 %
Double Excitation Contribution (+/-): 0.7556 % / 1.2597 %
||T1||/||T2|| : 6.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.976989 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.062645 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.058774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2623 %
Double Excitation Contribution (+/-): 0.5984 % / 1.1393 %
||T1||/||T2|| : 7.5199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.866241 |
| 5 3 | 2 1 | 55 | | -0.462754 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.046682 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.048646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198255
Printed all double excitations greater than 0.026364
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7677723262 20.8921477542
2 0.7695281954 20.9399273844
3 1.0308765952 28.0515791064
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.655216179106532
@@ 8 2 -198.653460309949622
@@ 8 3 -198.392111910062255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7230 %
Double Excitation Contribution : 5.2770 %
||T1||/||T2|| : 4.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.686077 |
| 3 6 | 1 1 | 71 | | 0.686093 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091647 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8849 %
Double Excitation Contribution : 5.1151 %
||T1||/||T2|| : 4.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.686468 |
| 3 6 | 1 1 | 71 | | -0.686432 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.091689 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194818
Printed all double excitations greater than 0.045233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9420 %
Double Excitation Contribution : 7.0580 %
||T1||/||T2|| : 3.6288
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 | 40 | | 0.680324 |
| 7 2 | 1 1 | 25 | | 0.680421 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.117918 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.117899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192813
Printed all double excitations greater than 0.053134
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7548741797 20.5411713337
2 0.7697314877 20.9454592491
3 1.0231422358 27.8411164797
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.668114325624430
@@ 8 2 -198.653257017657438
@@ 8 3 -198.399846269514939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0752 %
Double Excitation Contribution (+/-): 0.7107 % / 1.2141 %
||T1||/||T2|| : 7.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.695573 |
| 3 6 | 1 1 | 71 | | 0.695508 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.045318 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.045323 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042152 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9110 %
Double Excitation Contribution (+/-): 0.7646 % / 1.3244 %
||T1||/||T2|| : 6.8461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.697300 |
| 3 6 | 1 1 | 71 | | 0.697337 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046578 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.046576 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.043343 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.043342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0608 %
Double Excitation Contribution (+/-): 1.1332 % / 1.8060 %
||T1||/||T2|| : 5.7465
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 | 40 | | 0.694042 |
| 7 2 | 1 1 | 25 | | 0.694059 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.054998 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.060338 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.054996 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.060336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197039
Printed all double excitations greater than 0.034288
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4229885053119915
Iter. 1: Coupled cluster CCSD energy : -199.4038617623419896
Iter. 2: Coupled cluster CCSD energy : -199.4128024164538431
Iter. 3: Coupled cluster CCSD energy : -199.4153617093213313
Iter. 4: Coupled cluster CCSD energy : -199.4154967869472159
Iter. 5: Coupled cluster CCSD energy : -199.4155414651301612
Iter. 6: Coupled cluster CCSD energy : -199.4155318768565905
Iter. 7: Coupled cluster CCSD energy : -199.4155254956818908
Iter. 8: Coupled cluster CCSD energy : -199.4155243183320749
Iter. 9: Coupled cluster CCSD energy : -199.4155234494013200
Iter. 10: Coupled cluster CCSD energy : -199.4155233771010103
Iter. 11: Coupled cluster CCSD energy : -199.4155232535215134
Iter. 12: Coupled cluster CCSD energy : -199.4155232529638511
CCSD energy converged to within 0.10D-07 is -199.415523252964
Final 2-norm of the CC vector function: 3.35271075D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7726845945
Total RSTAR energy: -199.4229885053
Total CCSD energy: -199.4155232530
+--------------------------------------------+
! 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: 92425
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 0.5692346277 15.4896621605
2 0.5765655911 15.6891478222
3 0.8921771980 24.2773765173
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.846288625243034
@@ 1 2 -198.838957661844944
@@ 1 3 -198.523346054993965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3666 %
Double Excitation Contribution : 99.6334 %
||T1||/||T2|| : 0.0607
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 | | -0.019797 |
| 3 3 | 1 1 | 97 | | 0.019797 |
| 6 6 | 1 1 | 168 | | -0.035467 |
| 7 7 | 1 1 | 183 | | 0.035467 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587461 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.202932 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587461 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.202932 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.304154 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.304154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.012110
Printed all double excitations greater than 0.199633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8645 %
Double Excitation Contribution : 99.1355 %
||T1||/||T2|| : 0.0934
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 | | -0.021370 |
| 3 3 | 1 1 | 97 | | -0.021370 |
| 5 5 | 1 2 | 140 | | 0.067665 |
| 6 6 | 1 1 | 168 | | -0.035863 |
| 7 7 | 1 1 | 183 | | -0.035863 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.578996 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.578996 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.315468 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.315468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.018596
Printed all double excitations greater than 0.199134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0048 %
Double Excitation Contribution : 6.9952 %
||T1||/||T2|| : 3.6463
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 | | 0.869408 |
| 5 5 | 1 2 | 140 | | 0.348034 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | 0.064988 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.103559 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.124226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.192878
Printed all double excitations greater than 0.052897
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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 0.8303581424 22.5951944445
2 0.8718082892 23.7231103147
3 0.8720272543 23.7290686582
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.585165110570586
@@ 1 2 -198.543714963769361
@@ 1 3 -198.543495998667368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8388 %
Double Excitation Contribution (+/-): 0.3805 % / 0.7807 %
||T1||/||T2|| : 9.2258
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 | | 0.251549 |
| 2 2 | 1 1 | 82 | | -0.450739 |
| 3 3 | 1 1 | 97 | | -0.450739 |
| 5 5 | 1 2 | 140 | | 0.224847 |
| 6 6 | 1 1 | 168 | | 0.472747 |
| 7 7 | 1 1 | 183 | | 0.472747 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.022829 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.022829 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030651 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5968 %
Double Excitation Contribution (+/-): 0.2501 % / 1.1531 %
||T1||/||T2|| : 8.3825
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 | | 0.827506 |
| 5 5 | 1 2 | 140 | | -0.502949 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.035875 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.039539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7426 %
Double Excitation Contribution (+/-): 0.2814 % / 0.9761 %
||T1||/||T2|| : 8.8615
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 | | 0.475653 |
| 3 3 | 1 1 | 97 | | -0.475653 |
| 6 6 | 1 1 | 168 | | -0.513102 |
| 7 7 | 1 1 | 183 | | 0.513102 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.023286 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.023286 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.027482 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.027482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022427
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1916037969 5.2138045323
2 0.7555788822 20.5603472634
3 0.8284047185 22.5420390760
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.223919456110877
@@ 2 2 -198.659944370801952
@@ 2 3 -198.587118534481021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2152 %
Double Excitation Contribution : 5.7848 %
||T1||/||T2|| : 4.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.951531 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.171799 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.056491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9839 %
Double Excitation Contribution : 5.0161 %
||T1||/||T2|| : 4.3516
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 | | 0.232145 |
| 5 6 | 2 1 | 112 | | 0.926860 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.045996 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.095606 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.055841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1593 %
Double Excitation Contribution : 7.8407 %
||T1||/||T2|| : 3.4284
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 | | 0.926435 |
| 5 6 | 2 1 | 112 | | -0.202398 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.063783 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.065383 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.181709 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.066709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191999
Printed all double excitations greater than 0.056003
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.1438735536 3.9149985456
2 0.7352573586 20.0073704776
3 0.8131836521 22.1278527915
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.271649699329743
@@ 2 2 -198.680265894379943
@@ 2 3 -198.602339600828174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6067 %
Double Excitation Contribution (+/-): 0.2071 % / 1.1862 %
||T1||/||T2|| : 8.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.969717 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.028535 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.067857 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.026129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4512 %
Double Excitation Contribution (+/-): 0.3857 % / 1.1631 %
||T1||/||T2|| : 7.9729
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 | | 0.394036 |
| 5 6 | 2 1 | 112 | | 0.884798 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.026256 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.037949 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.046365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1763 %
Double Excitation Contribution (+/-): 0.7825 % / 2.0412 %
||T1||/||T2|| : 5.8664
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 | | 0.883605 |
| 1 2 | 2 1 | 47 | | 0.199985 |
| 5 6 | 2 1 | 112 | | -0.370115 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.058976 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.039327 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.093953 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.034442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197156
Printed all double excitations greater than 0.033608
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1916037969 5.2138045323
2 0.7555788822 20.5603472634
3 0.8284047185 22.5420390760
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.223919456110877
@@ 3 2 -198.659944370801924
@@ 3 3 -198.587118534481050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2152 %
Double Excitation Contribution : 5.7848 %
||T1||/||T2|| : 4.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.951531 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.171799 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.056491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9839 %
Double Excitation Contribution : 5.0161 %
||T1||/||T2|| : 4.3516
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 | | 0.232145 |
| 5 7 | 2 1 | 120 | | 0.926860 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.045996 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.095606 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.055841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1593 %
Double Excitation Contribution : 7.8407 %
||T1||/||T2|| : 3.4284
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 | | 0.926435 |
| 5 7 | 2 1 | 120 | | -0.202398 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.063783 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.065383 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.181709 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.066709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191999
Printed all double excitations greater than 0.056003
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.1438735536 3.9149985456
2 0.7352573586 20.0073704776
3 0.8131836521 22.1278527915
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.271649699329743
@@ 3 2 -198.680265894379943
@@ 3 3 -198.602339600828174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6067 %
Double Excitation Contribution (+/-): 0.2071 % / 1.1862 %
||T1||/||T2|| : 8.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.969717 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.067857 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.026129 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.028535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4512 %
Double Excitation Contribution (+/-): 0.3857 % / 1.1631 %
||T1||/||T2|| : 7.9729
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 | | 0.394036 |
| 5 7 | 2 1 | 120 | | 0.884798 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.026256 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.037949 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.046365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1763 %
Double Excitation Contribution (+/-): 0.7825 % / 2.0412 %
||T1||/||T2|| : 5.8664
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 | | 0.883605 |
| 1 3 | 2 1 | 55 | | 0.199985 |
| 5 7 | 2 1 | 120 | | -0.370115 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.058976 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.039327 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.093953 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.034442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197156
Printed all double excitations greater than 0.033608
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.5692347335 15.4896650382
2 0.8961671044 24.3859473938
3 0.8967033925 24.4005405367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.846288519489548
@@ 4 2 -198.519356148577970
@@ 4 3 -198.518819860425054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1954 %
Double Excitation Contribution : 99.8046 %
||T1||/||T2|| : 0.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.014452 |
| 3 2 | 1 1 | 25 | | -0.014452 |
| 6 7 | 1 1 | 86 | | -0.025893 |
| 7 6 | 1 1 | 71 | | -0.025893 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.857783 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.444113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.008841
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4382 %
Double Excitation Contribution : 4.5618 %
||T1||/||T2|| : 4.5740
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 | | -0.444056 |
| 3 2 | 1 1 | 25 | | -0.444057 |
| 6 7 | 1 1 | 86 | | 0.527004 |
| 7 6 | 1 1 | 71 | | 0.527005 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.043955 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.048946 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.048946 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.047727 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.047727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0124 %
Double Excitation Contribution : 3.9876 %
||T1||/||T2|| : 4.9069
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 | | 0.439497 |
| 3 2 | 1 1 | 25 | | -0.439497 |
| 6 7 | 1 1 | 86 | | -0.533045 |
| 7 6 | 1 1 | 71 | | 0.533045 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.050056 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.050056 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.047157 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.047157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039938
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.5554049286 15.1133369055
2 0.8720253721 23.7290174417
3 0.8954014263 24.3651122344
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.860118324318620
@@ 4 2 -198.543497880841159
@@ 4 3 -198.520121826621079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7226 %
Double Excitation Contribution (+/-): 0.1437 % / 99.1337 %
||T1||/||T2|| : 0.0853
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 | | -0.024075 |
| 3 2 | 1 1 | 25 | | 0.024075 |
| 6 7 | 1 1 | 86 | | -0.051359 |
| 7 6 | 1 1 | 71 | | 0.051359 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.876499 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.396836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.017001
Printed all double excitations greater than 0.199276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7425 %
Double Excitation Contribution (+/-): 0.2817 % / 0.9758 %
||T1||/||T2|| : 8.8612
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 | | -0.475662 |
| 3 2 | 1 1 | 25 | | -0.475662 |
| 6 7 | 1 1 | 86 | | 0.513093 |
| 7 6 | 1 1 | 71 | | 0.513093 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.023282 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.023282 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.027462 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.027462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5257 %
Double Excitation Contribution (+/-): 0.2713 % / 1.2030 %
||T1||/||T2|| : 8.1750
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 | | -0.455045 |
| 3 2 | 1 1 | 25 | | 0.455045 |
| 6 7 | 1 1 | 86 | | 0.531686 |
| 7 6 | 1 1 | 71 | | -0.531686 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.032526 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.024517 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.024517 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.024613 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.024613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024284
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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 0.5663712547 15.4117458168
2 0.7819661926 21.2783825065
3 0.8549356267 23.2639818126
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.849151998275971
@@ 5 2 -198.633557060348664
@@ 5 3 -198.560587626276856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4122 %
Double Excitation Contribution : 4.5878 %
||T1||/||T2|| : 4.5604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.260652 |
| 3 7 | 1 1 | 184 | | -0.260652 |
| 5 1 | 1 3 | 57 | | 0.880658 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.106137 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.051652 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.051652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195358
Printed all double excitations greater than 0.042838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2232 %
Double Excitation Contribution : 4.7768 %
||T1||/||T2|| : 4.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.685189 |
| 3 7 | 1 1 | 184 | | -0.685189 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.083932 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.083932 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.061102 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2282 %
Double Excitation Contribution : 5.7718 %
||T1||/||T2|| : 4.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.596528 |
| 3 7 | 1 1 | 184 | | 0.596528 |
| 5 1 | 1 3 | 57 | | 0.308710 |
| 5 1 | 2 3 | 58 | | 0.317514 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.088205 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.088205 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.060512 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.048783 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.053261 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.053261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194142
Printed all double excitations greater than 0.048049
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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 0.2902502918 7.8981122063
2 0.6190824788 16.8460911886
3 0.7429360412 20.2163180604
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.125272961196970
@@ 5 2 -198.796440774153439
@@ 5 3 -198.672587211768814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4249 %
Double Excitation Contribution (+/-): 0.1214 % / 0.4537 %
||T1||/||T2|| : 13.1486
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 | | 0.967699 |
| 5 1 | 2 3 | 58 | | -0.223208 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003288 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007902 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.009772 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.011555 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005525 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003536 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007702 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003167 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007702 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003167 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003198 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003516 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.003920 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006652 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011932 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.003967 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003602 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003602 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012175 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004330 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005256 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003330 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005256 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003330 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009538 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004743 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009016 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003188 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003188 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010327 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003195 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003298 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003501 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005360 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004205 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005569 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003383 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007302 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004709 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003145 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003878 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004431 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005634 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003228 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003419 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004497 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003410 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004162 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004497 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003410 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004162 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003145 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003878 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004431 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005634 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003228 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003419 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004000 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004165 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003062 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005155 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004272 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004084 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003404 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003126 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003997 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004084 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003404 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003126 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003997 |
| 7 5 3 5 | 15 5 1 2 | 114 144 | (-) 28428 | -0.003230 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003963 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005387 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003892 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004031 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005558 |
| 6 6 2 6 | 7 1 1 1 | 91 168 | (-) 33157 | 0.003065 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003059 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003225 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004331 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003886 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006462 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009716 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003892 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004031 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005558 |
| 5 7 1 7 | 20 1 3 1 | 76 183 | (-) 36112 | 0.003065 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003059 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003225 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004331 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006462 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009716 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003886 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006933 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004110 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004118 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003558 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.008582 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003210 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003321 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.003984 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005021 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003733 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004411 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006038 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003523 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006933 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004110 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004118 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003558 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.008582 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003210 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003321 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.003984 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005021 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003733 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004411 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006038 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2612 %
Double Excitation Contribution (+/-): 0.1398 % / 96.5990 %
||T1||/||T2|| : 0.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.119397 |
| 3 7 | 1 1 | 184 | | -0.119397 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.673697 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.673697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.036118
Printed all double excitations greater than 0.196712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4932 %
Double Excitation Contribution (+/-): 0.4771 % / 1.0297 %
||T1||/||T2|| : 8.0850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.680264 |
| 3 7 | 1 1 | 184 | | 0.680264 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.041655 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.041655 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.031265 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.026981 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.031265 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.026981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024550
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.3229105774 8.7868437873
2 0.6779118635 18.4469201792
3 0.8530803018 23.2134958555
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.092612675557916
@@ 6 2 -198.737611389425524
@@ 6 3 -198.562442951117049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
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 | 46 | | 0.927769 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.074685 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.259627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189202
Printed all double excitations greater than 0.064829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0438 %
Double Excitation Contribution : 4.9562 %
||T1||/||T2|| : 4.3791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.960128 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.049148 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.114376 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.046574 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.047179 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.050751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4291 %
Double Excitation Contribution : 26.5709 %
||T1||/||T2|| : 1.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.774192 |
| 5 2 | 2 1 | 47 | | -0.337018 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.459908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.171382
Printed all double excitations greater than 0.103094
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.2942033735 8.0056810310
2 0.6625869183 18.0299072062
3 0.8061705388 21.9370162709
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.121319879508633
@@ 6 2 -198.752936334668277
@@ 6 3 -198.609352714131916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9729 %
Double Excitation Contribution (+/-): 0.1813 % / 1.8458 %
||T1||/||T2|| : 6.9520
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 | 46 | | 0.967540 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.034468 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.100752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3745 %
Double Excitation Contribution (+/-): 0.4586 % / 1.1669 %
||T1||/||T2|| : 7.7794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.971480 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.057520 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.044618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1417 %
Double Excitation Contribution (+/-): 2.0799 % / 50.7784 %
||T1||/||T2|| : 0.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.597164 |
| 5 2 | 1 1 | 46 | | 0.224858 |
| 5 2 | 2 1 | 47 | | -0.202106 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.661448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.137320
Printed all double excitations greater than 0.145407
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.3229105774 8.7868437873
2 0.6779118635 18.4469201792
3 0.8530803018 23.2134958555
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.092612675557916
@@ 7 2 -198.737611389425524
@@ 7 3 -198.562442951117021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4930 %
Double Excitation Contribution : 10.5070 %
||T1||/||T2|| : 2.9185
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 | 54 | | 0.927769 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.074685 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.259627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189202
Printed all double excitations greater than 0.064829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0438 %
Double Excitation Contribution : 4.9562 %
||T1||/||T2|| : 4.3791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.960128 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.049148 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.114376 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.046574 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.047179 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.050751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4291 %
Double Excitation Contribution : 26.5709 %
||T1||/||T2|| : 1.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.774192 |
| 5 3 | 2 1 | 55 | | -0.337018 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.459908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.171382
Printed all double excitations greater than 0.103094
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.2942033735 8.0056810310
2 0.6625869183 18.0299072062
3 0.8061705388 21.9370162709
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.121319879508633
@@ 7 2 -198.752936334668277
@@ 7 3 -198.609352714131916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9729 %
Double Excitation Contribution (+/-): 0.1813 % / 1.8458 %
||T1||/||T2|| : 6.9520
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 | 54 | | 0.967540 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.034468 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.100752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3745 %
Double Excitation Contribution (+/-): 0.4586 % / 1.1669 %
||T1||/||T2|| : 7.7794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.971480 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.057520 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.044618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1417 %
Double Excitation Contribution (+/-): 2.0799 % / 50.7784 %
||T1||/||T2|| : 0.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.597164 |
| 5 3 | 1 1 | 54 | | 0.224858 |
| 5 3 | 2 1 | 55 | | -0.202106 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.661448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.137320
Printed all double excitations greater than 0.145407
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.6140586864 16.7093868444
2 0.7819649089 21.2783475746
3 0.7847303962 21.3536003114
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.801464566516330
@@ 8 2 -198.633558344070451
@@ 8 3 -198.630792856795125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5149 %
Double Excitation Contribution : 99.4851 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.047841 |
| 3 6 | 1 1 | 71 | | 0.047841 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683733 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.014352
Printed all double excitations greater than 0.199484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2232 %
Double Excitation Contribution : 4.7768 %
||T1||/||T2|| : 4.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.685190 |
| 3 6 | 1 1 | 71 | | 0.685190 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.083932 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.083932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2009 %
Double Excitation Contribution : 4.7991 %
||T1||/||T2|| : 4.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.684666 |
| 3 6 | 1 1 | 71 | | -0.684666 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.084111 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.084111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043814
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.6168899523 16.7864295067
2 0.7677939674 20.8927366412
3 0.7835023161 21.3201825530
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.798633300685509
@@ 8 2 -198.647729285556096
@@ 8 3 -198.632020936857430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3532 %
Double Excitation Contribution (+/-): 0.1428 % / 97.5040 %
||T1||/||T2|| : 0.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.103656 |
| 3 6 | 1 1 | 71 | | -0.103656 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.677007 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.677007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.030681
Printed all double excitations greater than 0.197633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3900 %
Double Excitation Contribution (+/-): 0.4264 % / 1.1836 %
||T1||/||T2|| : 7.8175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.692336 |
| 3 6 | 1 1 | 71 | | 0.692336 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.042374 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.042374 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032202 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3371 %
Double Excitation Contribution (+/-): 0.4542 % / 1.2088 %
||T1||/||T2|| : 7.6899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.695814 |
| 3 6 | 1 1 | 71 | | 0.695814 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.042734 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.042734 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032300 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.032300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025791
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4155232529638511
Iter. 1: Coupled cluster CC3 energy : -199.4373790358521603
Iter. 2: Coupled cluster CC3 energy : -199.4359905367089141
Iter. 3: Coupled cluster CC3 energy : -199.4371061508430785
Iter. 4: Coupled cluster CC3 energy : -199.4372147092455805
Iter. 5: Coupled cluster CC3 energy : -199.4371926221922990
Iter. 6: Coupled cluster CC3 energy : -199.4371898662174090
Iter. 7: Coupled cluster CC3 energy : -199.4371933741060161
Iter. 8: Coupled cluster CC3 energy : -199.4371904308979424
Iter. 9: Coupled cluster CC3 energy : -199.4371910281029159
Iter. 10: Coupled cluster CC3 energy : -199.4371907994696471
Iter. 11: Coupled cluster CC3 energy : -199.4371909306601935
Iter. 12: Coupled cluster CC3 energy : -199.4371909337559146
CC3 energy converged to within 0.10D-07 is -199.437190933756
Final 2-norm of the CC vector function: 3.98637762D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7726845945
Total RSTAR energy: -199.4155232530
Total CC3 energy: -199.4371909338
+--------------------------------------------+
! 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: 92425
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= 0.892177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3907315034 10.6323450631
2 0.4052003987 11.0260637319
3 0.8180241875 22.2595704598
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.046459430314854
@@ 1 2 -199.031990535025784
@@ 1 3 -198.619166746229695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1462 %
Double Excitation Contribution : 99.8538 %
||T1||/||T2|| : 0.0383
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 | | -0.010989 |
| 3 3 | 1 1 | 97 | | 0.010989 |
| 6 6 | 1 1 | 168 | | -0.021512 |
| 6 6 | 2 1 | 169 | | -0.008428 |
| 7 7 | 1 1 | 183 | | 0.021512 |
| 7 7 | 2 1 | 184 | | 0.008428 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.609414 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.209259 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.609414 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.209259 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.257383 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.257383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.007647
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4180 %
Double Excitation Contribution : 99.5820 %
||T1||/||T2|| : 0.0648
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 | | -0.013100 |
| 3 3 | 1 1 | 97 | | -0.013100 |
| 5 5 | 1 2 | 140 | | 0.049714 |
| 6 6 | 1 1 | 168 | | -0.021810 |
| 7 7 | 1 1 | 183 | | -0.021810 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.593370 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.204233 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.593370 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.204233 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.287417 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.287417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.012931
Printed all double excitations greater than 0.199582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3203 %
Double Excitation Contribution : 62.6797 %
||T1||/||T2|| : 0.7716
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 | | -0.571991 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.528302 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.201564 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.318048 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.318048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9215
Printed all single excitations greater than 0.122181
Printed all double excitations greater than 0.158341
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= 0.818024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393197 10.699440
2 0.407455 11.087417
3 0.820419 22.324732
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= 0.820419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393123 10.697412
2 0.407386 11.085537
3 0.820343 22.322658
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.616848314831088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1484 %
Double Excitation Contribution : 99.8516 %
||T1||/||T2|| : 0.0386
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 | | -0.011105 |
| 3 3 | 1 1 | 97 | | 0.011105 |
| 6 6 | 1 1 | 168 | | -0.021705 |
| 6 6 | 2 1 | 169 | | -0.008439 |
| 7 7 | 1 1 | 183 | | 0.021705 |
| 7 7 | 2 1 | 184 | | 0.008439 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.608529 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.209687 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.608529 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.209687 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.258940 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.258940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.007706
Printed all double excitations greater than 0.199852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4203 %
Double Excitation Contribution : 99.5797 %
||T1||/||T2|| : 0.0650
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 | | -0.013198 |
| 3 3 | 1 1 | 97 | | -0.013198 |
| 5 5 | 1 2 | 140 | | 0.049728 |
| 6 6 | 1 1 | 168 | | -0.021988 |
| 7 7 | 1 1 | 183 | | -0.021988 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.592714 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.204610 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.592714 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.204610 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.288401 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.288401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.012967
Printed all double excitations greater than 0.199579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.1012 %
Double Excitation Contribution : 61.8988 %
||T1||/||T2|| : 0.7846
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 | | -0.577045 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.529191 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.203149 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.311959 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.311959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.123452
Printed all double excitations greater than 0.157352
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= 0.407386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405332 11.029655
2 0.418652 11.392103
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= 0.418652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405027 11.021338
2 0.418369 11.384408
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= 0.418369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405034 11.021538
2 0.418376 11.384594
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.018814779652615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1591 %
Double Excitation Contribution : 99.8409 %
||T1||/||T2|| : 0.0399
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 | | -0.011670 |
| 3 3 | 1 1 | 97 | | 0.011670 |
| 6 6 | 1 1 | 168 | | -0.022575 |
| 6 6 | 2 1 | 169 | | -0.008488 |
| 7 7 | 1 1 | 183 | | 0.022575 |
| 7 7 | 2 1 | 184 | | 0.008488 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.604642 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.211367 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.604642 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.211367 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.265739 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.265739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.007977
Printed all double excitations greater than 0.199841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4329 %
Double Excitation Contribution : 99.5671 %
||T1||/||T2|| : 0.0659
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 | | -0.013708 |
| 3 3 | 1 1 | 97 | | -0.013708 |
| 5 5 | 1 2 | 140 | | 0.049925 |
| 6 6 | 1 1 | 168 | | -0.022812 |
| 7 7 | 1 1 | 183 | | -0.022812 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.589762 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.206154 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.589762 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.206154 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.292845 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.292845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.013159
Printed all double excitations greater than 0.199567
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405394 11.031344
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405385 11.031091
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.031805787076451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1595 %
Double Excitation Contribution : 99.8405 %
||T1||/||T2|| : 0.0400
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 | | -0.011685 |
| 3 3 | 1 1 | 97 | | 0.011685 |
| 6 6 | 1 1 | 168 | | -0.022609 |
| 6 6 | 2 1 | 169 | | -0.008491 |
| 7 7 | 1 1 | 183 | | 0.022609 |
| 7 7 | 2 1 | 184 | | 0.008491 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.604531 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.211422 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.604531 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.211422 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.265926 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.265926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.007986
Printed all double excitations greater than 0.199840
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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= 0.872027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8306112717 22.6020824421
2 0.8674935115 23.6056992421
3 0.8716250661 23.7181245615
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.606579662103655
@@ 1 2 -198.569697422218582
@@ 1 3 -198.565565867624002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution (+/-): 0.5133 % / 1.1838 %
||T1||/||T2|| : 7.6109
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 | | 0.258166 |
| 2 2 | 1 1 | 82 | | -0.454724 |
| 3 3 | 1 1 | 97 | | -0.454724 |
| 5 5 | 1 2 | 140 | | 0.242012 |
| 6 6 | 1 1 | 168 | | 0.460120 |
| 7 7 | 1 1 | 183 | | 0.460120 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.041659 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.041659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8195 %
Double Excitation Contribution (+/-): 0.3694 % / 1.8111 %
||T1||/||T2|| : 6.6979
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 | | 0.810756 |
| 5 5 | 1 2 | 140 | | -0.524007 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.033742 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.033742 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.043317 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.046978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1703 %
Double Excitation Contribution (+/-): 0.3654 % / 1.4643 %
||T1||/||T2|| : 7.3249
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 | | 0.489003 |
| 3 3 | 1 1 | 97 | | -0.489003 |
| 6 6 | 1 1 | 168 | | -0.497456 |
| 7 7 | 1 1 | 183 | | 0.497456 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.038713 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.038713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027053
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= 0.871625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830610 22.602056
2 0.867494 23.605700
3 0.871624 23.718093
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.565567016546765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution (+/-): 0.5133 % / 1.1838 %
||T1||/||T2|| : 7.6109
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 | | 0.258165 |
| 2 2 | 1 1 | 82 | | -0.454724 |
| 3 3 | 1 1 | 97 | | -0.454724 |
| 5 5 | 1 2 | 140 | | 0.242013 |
| 6 6 | 1 1 | 168 | | 0.460120 |
| 7 7 | 1 1 | 183 | | 0.460120 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.041659 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.041659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8195 %
Double Excitation Contribution (+/-): 0.3694 % / 1.8111 %
||T1||/||T2|| : 6.6979
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 | | 0.810756 |
| 5 5 | 1 2 | 140 | | -0.524007 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.033743 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.033743 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.043317 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.046978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1703 %
Double Excitation Contribution (+/-): 0.3654 % / 1.4643 %
||T1||/||T2|| : 7.3249
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 | | 0.489003 |
| 3 3 | 1 1 | 97 | | -0.489003 |
| 6 6 | 1 1 | 168 | | -0.497456 |
| 7 7 | 1 1 | 183 | | 0.497456 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.038713 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.038713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027053
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= 0.867494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830600 22.601784
2 0.867494 23.605711
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.569697005849548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution (+/-): 0.5133 % / 1.1838 %
||T1||/||T2|| : 7.6109
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 | | 0.258151 |
| 2 2 | 1 1 | 82 | | -0.454726 |
| 3 3 | 1 1 | 97 | | -0.454726 |
| 5 5 | 1 2 | 140 | | 0.242022 |
| 6 6 | 1 1 | 168 | | 0.460120 |
| 7 7 | 1 1 | 183 | | 0.460120 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.041660 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.041660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8195 %
Double Excitation Contribution (+/-): 0.3694 % / 1.8110 %
||T1||/||T2|| : 6.6979
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 | | 0.810761 |
| 5 5 | 1 2 | 140 | | -0.524002 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.033743 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.033743 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.043316 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.046978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029533
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.830600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830587 22.601429
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.606603672837053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3111 %
Double Excitation Contribution (+/-): 0.5112 % / 1.1777 %
||T1||/||T2|| : 7.6295
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 | | 0.257784 |
| 2 2 | 1 1 | 82 | | -0.454779 |
| 3 3 | 1 1 | 97 | | -0.454779 |
| 5 5 | 1 2 | 140 | | 0.241614 |
| 6 6 | 1 1 | 168 | | 0.460319 |
| 7 7 | 1 1 | 183 | | 0.460319 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.041524 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.041524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.828405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1875790368 5.1042852395
2 0.7525597844 20.4781934355
3 0.8200198980 22.3138765046
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.249611896976830
@@ 2 2 -198.684631149312025
@@ 2 3 -198.617171035744889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0217 %
Double Excitation Contribution : 7.9783 %
||T1||/||T2|| : 3.3962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.940102 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.214734 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.067020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191856
Printed all double excitations greater than 0.056492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6149 %
Double Excitation Contribution : 7.3851 %
||T1||/||T2|| : 3.5413
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 | | 0.208954 |
| 5 6 | 2 1 | 112 | | 0.919327 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.066143 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.116929 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.065440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0022 %
Double Excitation Contribution : 12.9978 %
||T1||/||T2|| : 2.5872
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 | | 0.911912 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.098627 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.078942 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.252394 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.083486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.186550
Printed all double excitations greater than 0.072105
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= 0.820020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187601 5.104873
2 0.752562 20.478257
3 0.820023 22.313960
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.617167953060061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0249 %
Double Excitation Contribution : 7.9751 %
||T1||/||T2|| : 3.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.940121 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.214685 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.067010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6217 %
Double Excitation Contribution : 7.3783 %
||T1||/||T2|| : 3.5431
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 | | 0.208990 |
| 5 6 | 2 1 | 112 | | 0.919360 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.066110 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.116871 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.065422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.054326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0174 %
Double Excitation Contribution : 12.9826 %
||T1||/||T2|| : 2.5889
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 | | 0.911975 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.098576 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.078892 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.252207 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.083455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.186566
Printed all double excitations greater than 0.072063
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= 0.752562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187754 5.109050
2 0.752559 20.478167
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.684632110229018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0594 %
Double Excitation Contribution : 7.9406 %
||T1||/||T2|| : 3.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.940316 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.214062 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.066892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6878 %
Double Excitation Contribution : 7.3122 %
||T1||/||T2|| : 3.5603
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 | | 0.209045 |
| 5 6 | 2 1 | 112 | | 0.919709 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.065557 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.116579 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.065272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054082
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188947 5.141514
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188945 5.141459
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.248245768483088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2964 %
Double Excitation Contribution : 7.7036 %
||T1||/||T2|| : 3.4614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.941662 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.209798 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.066021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055511
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.813184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1422478890 3.8707619617
2 0.7326146551 19.9354588569
3 0.7891860989 21.4748461502
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.294943044715069
@@ 2 2 -198.704576278686687
@@ 2 3 -198.648004834861297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1576 %
Double Excitation Contribution (+/-): 0.2374 % / 1.6050 %
||T1||/||T2|| : 7.2992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.967118 |
| 5 6 | 2 1 | 112 | | -0.200196 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033290 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.085091 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6210 %
Double Excitation Contribution (+/-): 0.5675 % / 1.8115 %
||T1||/||T2|| : 6.4058
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 | | 0.385315 |
| 5 6 | 2 1 | 112 | | 0.881612 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.042059 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.047566 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0318 %
Double Excitation Contribution (+/-): 4.5991 % / 80.3691 %
||T1||/||T2|| : 0.4206
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 | | 0.142777 |
| 1 2 | 2 1 | 47 | | 0.200563 |
| 1 2 | 6 1 | 51 | | -0.091040 |
| 2 1 | 1 3 | 31 | | -0.092400 |
| 5 6 | 1 1 | 111 | | 0.187857 |
| 5 6 | 2 1 | 112 | | -0.172076 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.843755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.077542
Printed all double excitations greater than 0.184356
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= 0.789186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142295 3.872049
2 0.732614 19.935446
3 0.789912 21.494594
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= 0.789912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142295 3.872044
2 0.732617 19.935521
3 0.789892 21.494059
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.647298782444665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1601 %
Double Excitation Contribution (+/-): 0.2372 % / 1.6027 %
||T1||/||T2|| : 7.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.967138 |
| 5 6 | 2 1 | 112 | | -0.200160 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033262 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.085001 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6287 %
Double Excitation Contribution (+/-): 0.5657 % / 1.8056 %
||T1||/||T2|| : 6.4165
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 | | 0.385290 |
| 5 6 | 2 1 | 112 | | 0.881702 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.041970 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.047473 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.060511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4366 %
Double Excitation Contribution (+/-): 4.5834 % / 79.9800 %
||T1||/||T2|| : 0.4273
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 | | 0.153096 |
| 1 2 | 2 1 | 47 | | 0.202568 |
| 1 2 | 6 1 | 51 | | -0.090911 |
| 2 1 | 1 3 | 31 | | -0.092877 |
| 5 6 | 1 1 | 111 | | 0.187013 |
| 5 6 | 2 1 | 112 | | -0.172934 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.841603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.078579
Printed all double excitations greater than 0.183917
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= 0.732617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142401 3.874917
2 0.732629 19.935851
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.704561868683129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1663 %
Double Excitation Contribution (+/-): 0.2367 % / 1.5970 %
||T1||/||T2|| : 7.3167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.967189 |
| 5 6 | 2 1 | 112 | | -0.200066 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033171 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.084803 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6479 %
Double Excitation Contribution (+/-): 0.5616 % / 1.7905 %
||T1||/||T2|| : 6.4432
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 | | 0.385323 |
| 5 6 | 2 1 | 112 | | 0.881863 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.041592 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.047284 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.060280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030673
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143442 3.903243
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143441 3.903240
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.293749514452088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2199 %
Double Excitation Contribution (+/-): 0.2331 % / 1.5469 %
||T1||/||T2|| : 7.4282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.967617 |
| 5 6 | 2 1 | 112 | | -0.199332 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032469 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.082954 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.828405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1875790368 5.1042852395
2 0.7525597844 20.4781934355
3 0.8200198980 22.3138765046
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.249611896976802
@@ 3 2 -198.684631149312025
@@ 3 3 -198.617171035744860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0217 %
Double Excitation Contribution : 7.9783 %
||T1||/||T2|| : 3.3962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.940102 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.214734 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.067020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191856
Printed all double excitations greater than 0.056492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6149 %
Double Excitation Contribution : 7.3851 %
||T1||/||T2|| : 3.5413
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 | | 0.208954 |
| 5 7 | 2 1 | 120 | | 0.919327 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.066143 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.116929 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.065440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0022 %
Double Excitation Contribution : 12.9978 %
||T1||/||T2|| : 2.5872
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 | | 0.911912 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.098627 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.078942 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.252394 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.083486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.186550
Printed all double excitations greater than 0.072105
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= 0.820020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187601 5.104873
2 0.752562 20.478257
3 0.820023 22.313960
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.617167953060033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0249 %
Double Excitation Contribution : 7.9751 %
||T1||/||T2|| : 3.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.940121 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.214685 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.067010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191859
Printed all double excitations greater than 0.056480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6217 %
Double Excitation Contribution : 7.3783 %
||T1||/||T2|| : 3.5431
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 | | 0.208990 |
| 5 7 | 2 1 | 120 | | 0.919360 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.066110 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.116871 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.065422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.054326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0174 %
Double Excitation Contribution : 12.9826 %
||T1||/||T2|| : 2.5889
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 | | 0.911975 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.098576 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.078892 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.252207 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.083455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.186566
Printed all double excitations greater than 0.072063
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= 0.752562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187754 5.109050
2 0.752559 20.478167
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.684632110229018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0594 %
Double Excitation Contribution : 7.9406 %
||T1||/||T2|| : 3.4049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.940316 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.214062 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.066892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6878 %
Double Excitation Contribution : 7.3122 %
||T1||/||T2|| : 3.5603
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 | | 0.209045 |
| 5 7 | 2 1 | 120 | | 0.919709 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.065557 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.116579 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.065272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054082
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188947 5.141514
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188945 5.141459
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.248245768483059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2964 %
Double Excitation Contribution : 7.7036 %
||T1||/||T2|| : 3.4614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.941662 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.209798 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.066021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192142
Printed all double excitations greater than 0.055511
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.813184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1422478890 3.8707619617
2 0.7326146551 19.9354588569
3 0.7891860989 21.4748461502
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.294943044715069
@@ 3 2 -198.704576278686687
@@ 3 3 -198.648004834861297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1576 %
Double Excitation Contribution (+/-): 0.2374 % / 1.6050 %
||T1||/||T2|| : 7.2992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.967118 |
| 5 7 | 2 1 | 120 | | -0.200196 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.085091 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030789 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6210 %
Double Excitation Contribution (+/-): 0.5675 % / 1.8115 %
||T1||/||T2|| : 6.4058
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 | | 0.385315 |
| 5 7 | 2 1 | 120 | | 0.881612 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.042059 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.047566 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0318 %
Double Excitation Contribution (+/-): 4.5991 % / 80.3691 %
||T1||/||T2|| : 0.4206
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 | | 0.142777 |
| 1 3 | 2 1 | 55 | | 0.200563 |
| 1 3 | 6 1 | 59 | | -0.091040 |
| 3 1 | 1 3 | 31 | | -0.092400 |
| 5 7 | 1 1 | 119 | | 0.187857 |
| 5 7 | 2 1 | 120 | | -0.172076 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.843755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.077542
Printed all double excitations greater than 0.184356
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= 0.789186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142295 3.872049
2 0.732614 19.935446
3 0.789912 21.494594
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= 0.789912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142295 3.872044
2 0.732617 19.935521
3 0.789892 21.494059
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.647298782444665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1601 %
Double Excitation Contribution (+/-): 0.2372 % / 1.6027 %
||T1||/||T2|| : 7.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.967138 |
| 5 7 | 2 1 | 120 | | -0.200160 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.085001 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030773 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6287 %
Double Excitation Contribution (+/-): 0.5657 % / 1.8056 %
||T1||/||T2|| : 6.4165
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 | | 0.385290 |
| 5 7 | 2 1 | 120 | | 0.881702 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.041970 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.047473 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.060511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4366 %
Double Excitation Contribution (+/-): 4.5834 % / 79.9800 %
||T1||/||T2|| : 0.4273
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 | | 0.153096 |
| 1 3 | 2 1 | 55 | | 0.202568 |
| 1 3 | 6 1 | 59 | | -0.090911 |
| 3 1 | 1 3 | 31 | | -0.092877 |
| 5 7 | 1 1 | 119 | | 0.187013 |
| 5 7 | 2 1 | 120 | | -0.172934 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.841603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.078579
Printed all double excitations greater than 0.183917
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= 0.732617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142401 3.874917
2 0.732629 19.935851
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.704561868683101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1663 %
Double Excitation Contribution (+/-): 0.2367 % / 1.5970 %
||T1||/||T2|| : 7.3167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.967189 |
| 5 7 | 2 1 | 120 | | -0.200066 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.084803 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030733 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6479 %
Double Excitation Contribution (+/-): 0.5616 % / 1.7905 %
||T1||/||T2|| : 6.4432
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 | | 0.385323 |
| 5 7 | 2 1 | 120 | | 0.881863 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.041592 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.047284 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.060280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030673
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143442 3.903243
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143441 3.903240
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.293749514452088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2199 %
Double Excitation Contribution (+/-): 0.2331 % / 1.5469 %
||T1||/||T2|| : 7.4282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.967617 |
| 5 7 | 2 1 | 120 | | -0.199332 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.082954 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030337 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.896703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3905781583 10.6281723308
2 0.8447193486 22.9859827435
3 0.8964080358 24.3925034724
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.046612775409670
@@ 4 2 -198.592471585185393
@@ 4 3 -198.540782897907889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0779 %
Double Excitation Contribution : 99.9221 %
||T1||/||T2|| : 0.0279
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 | | -0.008018 |
| 3 2 | 1 1 | 25 | | -0.008018 |
| 6 7 | 1 1 | 86 | | -0.015701 |
| 6 7 | 2 1 | 87 | | -0.006152 |
| 7 6 | 1 1 | 71 | | -0.015701 |
| 7 6 | 2 1 | 72 | | -0.006152 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.889882 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.375652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.005581
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2608 %
Double Excitation Contribution : 95.7392 %
||T1||/||T2|| : 0.2110
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 | | -0.125100 |
| 3 2 | 1 1 | 25 | | -0.125100 |
| 6 7 | 1 1 | 86 | | 0.072987 |
| 7 6 | 1 1 | 71 | | 0.072987 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.364881 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.866993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.041283
Printed all double excitations greater than 0.195693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9233 %
Double Excitation Contribution : 6.0767 %
||T1||/||T2|| : 3.9314
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 | | 0.454055 |
| 3 2 | 1 1 | 25 | | -0.454055 |
| 6 7 | 1 1 | 86 | | -0.510560 |
| 7 6 | 1 1 | 71 | | 0.510560 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.056896 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.056896 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.068734 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.068734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049302
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= 0.896408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390588 10.628446
2 0.844738 22.986485
3 0.896408 24.392495
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.540783220006432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0779 %
Double Excitation Contribution : 99.9221 %
||T1||/||T2|| : 0.0279
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 | | -0.008019 |
| 3 2 | 1 1 | 25 | | -0.008019 |
| 6 7 | 1 1 | 86 | | -0.015700 |
| 6 7 | 2 1 | 87 | | -0.006152 |
| 7 6 | 1 1 | 71 | | -0.015700 |
| 7 6 | 2 1 | 72 | | -0.006152 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.889878 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.375661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.005581
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2608 %
Double Excitation Contribution : 95.7392 %
||T1||/||T2|| : 0.2110
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 | | -0.125100 |
| 3 2 | 1 1 | 25 | | -0.125100 |
| 6 7 | 1 1 | 86 | | 0.072987 |
| 7 6 | 1 1 | 71 | | 0.072987 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.364891 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.866989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.041283
Printed all double excitations greater than 0.195693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9233 %
Double Excitation Contribution : 6.0767 %
||T1||/||T2|| : 3.9314
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 | | 0.454055 |
| 3 2 | 1 1 | 25 | | -0.454055 |
| 6 7 | 1 1 | 86 | | -0.510560 |
| 7 6 | 1 1 | 71 | | 0.510560 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.056896 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.056896 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.068734 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.068734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049302
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= 0.844738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392319 10.675556
2 0.847930 23.073337
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= 0.847930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392214 10.672684
2 0.847736 23.068073
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= 0.847736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392220 10.672858
2 0.847748 23.068389
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.589443207078119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0787 %
Double Excitation Contribution : 99.9213 %
||T1||/||T2|| : 0.0281
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 | | -0.008082 |
| 3 2 | 1 1 | 25 | | -0.008082 |
| 6 7 | 1 1 | 86 | | -0.015796 |
| 6 7 | 2 1 | 87 | | -0.006159 |
| 7 6 | 1 1 | 71 | | -0.015796 |
| 7 6 | 2 1 | 72 | | -0.006159 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.889098 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.377220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.005611
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8280 %
Double Excitation Contribution : 95.1720 %
||T1||/||T2|| : 0.2252
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 | | -0.132340 |
| 3 2 | 1 1 | 25 | | -0.132340 |
| 6 7 | 1 1 | 86 | | 0.079228 |
| 7 6 | 1 1 | 71 | | 0.079228 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.364520 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.863427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.043946
Printed all double excitations greater than 0.195112
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405737 11.040661
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405375 11.030818
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405385 11.031082
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.031806102402726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0851 %
Double Excitation Contribution : 99.9149 %
||T1||/||T2|| : 0.0292
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 | | -0.008542 |
| 3 2 | 1 1 | 25 | | -0.008542 |
| 6 7 | 1 1 | 86 | | -0.016515 |
| 6 7 | 2 1 | 87 | | -0.006204 |
| 7 6 | 1 1 | 71 | | -0.016515 |
| 7 6 | 2 1 | 72 | | -0.006204 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.883365 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.388589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.005835
Printed all double excitations greater than 0.199915
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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= 0.895401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688745120 10.0375860722
2 0.7736927859 21.0532516573
3 0.8716405034 23.7185446305
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.068316421723154
@@ 4 2 -198.663498147866449
@@ 4 3 -198.565550430374174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2814 %
Double Excitation Contribution (+/-): 0.1316 % / 99.5870 %
||T1||/||T2|| : 0.0531
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 | | -0.013160 |
| 3 2 | 1 1 | 25 | | 0.013160 |
| 6 7 | 1 1 | 86 | | -0.030357 |
| 6 7 | 2 1 | 87 | | -0.012527 |
| 7 6 | 1 1 | 71 | | 0.030357 |
| 7 6 | 2 1 | 72 | | 0.012527 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.916835 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.299577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.010609
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3066 %
Double Excitation Contribution (+/-): 0.1326 % / 96.5607 %
||T1||/||T2|| : 0.1849
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 | | -0.117716 |
| 3 2 | 1 1 | 25 | | 0.117716 |
| 6 7 | 1 1 | 86 | | 0.044835 |
| 7 6 | 1 1 | 71 | | -0.044835 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.295640 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.900070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.036368
Printed all double excitations greater than 0.196666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1653 %
Double Excitation Contribution (+/-): 0.3660 % / 1.4687 %
||T1||/||T2|| : 7.3147
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 | | -0.489071 |
| 3 2 | 1 1 | 25 | | -0.489071 |
| 6 7 | 1 1 | 86 | | 0.497363 |
| 7 6 | 1 1 | 71 | | 0.497363 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.038796 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.038796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027090
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= 0.871641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369782 10.062275
2 0.775206 21.094415
3 0.871623 23.718067
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.565567982439006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2830 %
Double Excitation Contribution (+/-): 0.1315 % / 99.5854 %
||T1||/||T2|| : 0.0533
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 | | -0.013209 |
| 3 2 | 1 1 | 25 | | 0.013209 |
| 6 7 | 1 1 | 86 | | -0.030463 |
| 6 7 | 2 1 | 87 | | -0.012535 |
| 7 6 | 1 1 | 71 | | 0.030463 |
| 7 6 | 2 1 | 72 | | 0.012535 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.916387 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.300714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.010640
Printed all double excitations greater than 0.199717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4049 %
Double Excitation Contribution (+/-): 0.1325 % / 96.4626 %
||T1||/||T2|| : 0.1877
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 | | -0.119334 |
| 3 2 | 1 1 | 25 | | 0.119334 |
| 6 7 | 1 1 | 86 | | 0.045938 |
| 7 6 | 1 1 | 71 | | -0.045938 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.296313 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.899143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.036905
Printed all double excitations greater than 0.196566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1692 %
Double Excitation Contribution (+/-): 0.3653 % / 1.4655 %
||T1||/||T2|| : 7.3226
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 | | -0.489085 |
| 3 2 | 1 1 | 25 | | -0.489085 |
| 6 7 | 1 1 | 86 | | 0.497368 |
| 7 6 | 1 1 | 71 | | 0.497368 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.038734 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.038734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027062
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= 0.775206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373336 10.158981
2 0.781110 21.255072
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= 0.781110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373124 10.153210
2 0.780759 21.245538
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= 0.780759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373136 10.153552
2 0.780779 21.246083
Converged root to diff. -0.000020 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.656411713253561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2889 %
Double Excitation Contribution (+/-): 0.1312 % / 99.5800 %
||T1||/||T2|| : 0.0538
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 | | -0.013401 |
| 3 2 | 1 1 | 25 | | 0.013401 |
| 6 7 | 1 1 | 86 | | -0.030835 |
| 6 7 | 2 1 | 87 | | -0.012563 |
| 7 6 | 1 1 | 71 | | 0.030835 |
| 7 6 | 2 1 | 72 | | 0.012563 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.914752 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.304813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.010749
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8000 %
Double Excitation Contribution (+/-): 0.1327 % / 96.0673 %
||T1||/||T2|| : 0.1987
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 | | -0.125492 |
| 3 2 | 1 1 | 25 | | 0.125492 |
| 6 7 | 1 1 | 86 | | 0.050478 |
| 7 6 | 1 1 | 71 | | -0.050478 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.298676 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.895580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.038987
Printed all double excitations greater than 0.196163
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386316 10.512186
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385930 10.501679
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.385930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385941 10.501986
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.051250020378603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3113 %
Double Excitation Contribution (+/-): 0.1301 % / 99.5586 %
||T1||/||T2|| : 0.0559
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 | | -0.014105 |
| 3 2 | 1 1 | 25 | | 0.014105 |
| 6 7 | 1 1 | 86 | | -0.032234 |
| 6 7 | 2 1 | 87 | | -0.012668 |
| 7 6 | 1 1 | 71 | | 0.032234 |
| 7 6 | 2 1 | 72 | | 0.012668 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.908914 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.319135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.011160
Printed all double excitations greater than 0.199688
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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= 0.854936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5557783566 15.1234983962
2 0.7733119926 21.0428897458
3 0.7900502364 21.4983605287
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.881412577187746
@@ 5 2 -198.663878941120572
@@ 5 3 -198.647140697325057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0013 %
Double Excitation Contribution : 5.9987 %
||T1||/||T2|| : 3.9586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.225880 |
| 3 7 | 1 1 | 184 | | -0.225880 |
| 5 1 | 1 3 | 57 | | 0.894708 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.117757 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.080277 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.080277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9156 %
Double Excitation Contribution : 48.0844 %
||T1||/||T2|| : 1.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.504508 |
| 3 7 | 1 1 | 184 | | -0.504508 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.450596 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.450596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.144105
Printed all double excitations greater than 0.138686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.8265 %
Double Excitation Contribution : 47.1735 %
||T1||/||T2|| : 1.0582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.511630 |
| 3 7 | 1 1 | 184 | | -0.511630 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.450388 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.450388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.145364
Printed all double excitations greater than 0.137366
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= 0.790050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556227 15.135710
2 0.775214 21.094658
3 0.792585 21.567336
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= 0.792585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556211 15.135277
2 0.775153 21.092976
3 0.792477 21.564400
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= 0.792477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556212 15.135295
2 0.775155 21.093046
3 0.792482 21.564523
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.644709273393318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0310 %
Double Excitation Contribution : 5.9690 %
||T1||/||T2|| : 3.9691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.226881 |
| 3 7 | 1 1 | 184 | | -0.226881 |
| 5 1 | 1 3 | 57 | | 0.894312 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.117737 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.079494 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.079494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5329 %
Double Excitation Contribution : 36.4671 %
||T1||/||T2|| : 1.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.558519 |
| 3 7 | 1 1 | 184 | | -0.558519 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.381776 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.381776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.159415
Printed all double excitations greater than 0.120776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1129 %
Double Excitation Contribution : 58.8871 %
||T1||/||T2|| : 0.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.451611 |
| 3 7 | 1 1 | 184 | | -0.451611 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.510379 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.510379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.128239
Printed all double excitations greater than 0.153476
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= 0.775155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556327 15.138437
2 0.775561 21.104083
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= 0.775561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556325 15.138368
2 0.775554 21.103891
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.661637197520520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0374 %
Double Excitation Contribution : 5.9626 %
||T1||/||T2|| : 3.9713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.227084 |
| 3 7 | 1 1 | 184 | | -0.227084 |
| 5 1 | 1 3 | 57 | | 0.894229 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.117740 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.079322 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.079322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.193946
Printed all double excitations greater than 0.048837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2763 %
Double Excitation Contribution : 33.7237 %
||T1||/||T2|| : 1.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.570545 |
| 3 7 | 1 1 | 184 | | -0.570545 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.363706 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.363706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.162820
Printed all double excitations greater than 0.116144
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557688 15.175474
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557681 15.175276
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.879509801276782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1268 %
Double Excitation Contribution : 5.8732 %
||T1||/||T2|| : 4.0033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.230035 |
| 3 7 | 1 1 | 184 | | -0.230035 |
| 5 1 | 1 3 | 57 | | 0.893049 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.117644 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.076995 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.076995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048469
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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= 0.742936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2941841031 8.0051566583
2 0.4605660697 12.5326402775
3 0.7432716618 20.2254507611
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.143006830643230
@@ 5 2 -198.976624864024245
@@ 5 3 -198.693919271975631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.1328 % / 0.5295 %
||T1||/||T2|| : 12.2467
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 | | 0.967775 |
| 5 1 | 2 3 | 58 | | -0.221813 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003364 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008694 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010757 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.012211 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005701 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003608 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008249 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008249 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003472 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003700 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004073 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006935 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012728 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.004287 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003532 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003532 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013987 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004464 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006057 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003449 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006057 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003449 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010398 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005165 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009734 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003350 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003350 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010791 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003323 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003419 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003535 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005509 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004339 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006139 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003490 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007850 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005045 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003765 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003998 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005102 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006447 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003398 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003611 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004767 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003473 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004246 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004767 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003473 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004246 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003765 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003998 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005102 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006447 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003398 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003611 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003944 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004198 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003307 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005530 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004936 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004107 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003409 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003270 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003909 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004107 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003409 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003270 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003909 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003919 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005534 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004181 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004118 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005548 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003282 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004378 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003988 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007079 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010536 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004181 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004118 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005548 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003282 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004378 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007079 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010536 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003988 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008147 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004309 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004534 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003775 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.010051 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003445 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003378 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004615 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010385 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005340 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004883 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006531 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003724 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008147 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004309 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004534 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003775 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.010051 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003445 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003378 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004615 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010385 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005340 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004883 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006531 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9884 %
Double Excitation Contribution (+/-): 0.1176 % / 98.8940 %
||T1||/||T2|| : 0.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.047946 |
| 3 7 | 1 1 | 184 | | -0.047946 |
| 5 1 | 1 3 | 57 | | 0.058532 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.679978 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.679978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.019884
Printed all double excitations greater than 0.199009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0989 %
Double Excitation Contribution (+/-): 0.6599 % / 1.2412 %
||T1||/||T2|| : 7.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.679316 |
| 3 7 | 1 1 | 184 | | 0.679316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.050502 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.050502 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.037939 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.037939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027576
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= 0.743272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294184 8.005144
2 0.460558 12.532415
3 0.743273 20.225488
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.693917899193593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.1328 % / 0.5295 %
||T1||/||T2|| : 12.2466
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 | | 0.967775 |
| 5 1 | 2 3 | 58 | | -0.221813 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003364 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008695 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010757 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.012211 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005701 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003608 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008249 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008249 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003472 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003700 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004073 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006935 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012728 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.004287 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003532 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003532 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013987 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004464 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006057 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003449 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006057 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003449 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010398 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005165 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009734 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003350 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003350 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010791 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003323 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003419 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003535 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005509 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004339 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006139 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003490 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007850 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005045 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003765 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003998 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005102 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006447 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003398 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003611 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004767 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003473 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004246 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004767 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003473 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004246 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003765 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003998 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005102 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006447 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003398 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003611 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003944 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004198 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003307 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005530 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004936 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004107 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003409 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003270 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003909 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004107 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003409 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003270 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003909 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003919 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005534 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004181 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004118 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005548 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003282 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004378 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003988 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007079 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010536 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004181 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004118 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005548 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003282 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004378 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007079 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010536 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003988 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008147 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004309 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004534 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003775 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.010051 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003445 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003378 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004615 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010386 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005341 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004883 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006531 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003724 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008147 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004309 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004534 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003775 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.010051 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003445 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003378 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004615 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010386 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005341 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004883 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006531 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9884 %
Double Excitation Contribution (+/-): 0.1176 % / 98.8940 %
||T1||/||T2|| : 0.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.047943 |
| 3 7 | 1 1 | 184 | | -0.047943 |
| 5 1 | 1 3 | 57 | | 0.058534 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.679978 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.679978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.019884
Printed all double excitations greater than 0.199009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0989 %
Double Excitation Contribution (+/-): 0.6599 % / 1.2412 %
||T1||/||T2|| : 7.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.679316 |
| 3 7 | 1 1 | 184 | | 0.679316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.050502 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.050502 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.037939 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.037939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027576
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= 0.460558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294660 8.018107
2 0.467205 12.713304
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= 0.467205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294652 8.017893
2 0.467058 12.709305
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= 0.467058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294652 8.017898
2 0.467062 12.709393
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.970129313406289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3429 %
Double Excitation Contribution (+/-): 0.1322 % / 0.5248 %
||T1||/||T2|| : 12.2960
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 | | 0.967792 |
| 5 1 | 2 3 | 58 | | -0.221798 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003361 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008654 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010705 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.012188 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005696 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003607 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008226 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008226 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003459 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003695 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004066 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006925 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012696 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.004273 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003532 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003532 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013887 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004462 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006006 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003446 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006006 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003446 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010365 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005144 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009700 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003343 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003343 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010775 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003320 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003416 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003535 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005505 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004335 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006107 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003484 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007825 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005033 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003728 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003991 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005056 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006394 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003392 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003602 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004756 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003471 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004244 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004756 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003471 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004244 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003728 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003991 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005056 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006394 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003392 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003602 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003949 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004199 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003296 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005517 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004905 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004111 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003412 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003260 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003917 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004111 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003412 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003260 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003917 |
| 7 5 3 5 | 15 5 1 2 | 114 144 | (-) 28428 | -0.003244 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003925 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005533 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004162 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004112 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005557 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003281 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004378 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003985 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007051 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010499 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004162 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004112 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005557 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003281 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004378 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007051 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010499 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003985 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008080 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004304 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004514 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003766 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009968 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003437 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003377 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004571 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009989 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005219 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004847 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006509 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003716 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008080 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004304 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004514 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003766 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009968 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003437 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003377 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004571 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009989 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005219 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004847 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006509 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.003242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0086 %
Double Excitation Contribution (+/-): 0.1167 % / 98.8747 %
||T1||/||T2|| : 0.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.049829 |
| 3 7 | 1 1 | 184 | | -0.049829 |
| 5 1 | 1 3 | 57 | | 0.056763 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.679755 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.679755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.020086
Printed all double excitations greater than 0.198989
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294913 8.025005
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294913 8.024997
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 -199.142277716082930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.1319 % / 0.5227 %
||T1||/||T2|| : 12.3197
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 | | 0.967798 |
| 5 1 | 2 3 | 58 | | -0.221786 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003360 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008631 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010677 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.012175 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005693 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003606 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008213 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008213 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003453 |
| 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003692 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004062 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006918 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012678 |
| 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.004266 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003529 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003529 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013829 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004461 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005980 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003443 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005980 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003443 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010345 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005133 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009681 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003339 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003339 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010766 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003318 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003414 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003535 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005502 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004333 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006089 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003481 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007809 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005027 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003709 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003987 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005032 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006366 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003388 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003598 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004752 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003471 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004243 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004752 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003471 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004243 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003709 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003987 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005032 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006366 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003388 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003598 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003951 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004199 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003290 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005508 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004889 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004112 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003412 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003256 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003922 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004112 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003412 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003256 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003922 |
| 7 5 3 5 | 15 5 1 2 | 114 144 | (-) 28428 | -0.003244 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003928 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005533 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004153 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004108 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005561 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003280 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004377 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003984 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007034 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010480 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004153 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004108 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005561 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003280 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004377 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007034 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010480 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003984 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008037 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004299 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004505 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003762 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009916 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003430 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003376 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004549 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009869 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005167 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004828 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006497 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003711 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008037 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004299 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004505 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003762 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009916 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003430 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003376 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004549 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009869 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005167 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004828 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006497 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.853080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083333249 8.3901765683
2 0.6765377365 18.4095282794
3 0.7211694446 19.6240188370
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.128857608868230
@@ 6 2 -198.760653197294886
@@ 6 3 -198.716021489175176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1759 %
Double Excitation Contribution : 17.8241 %
||T1||/||T2|| : 2.1472
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 | 46 | | 0.888520 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.093565 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.361228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.181302
Printed all double excitations greater than 0.084437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0348 %
Double Excitation Contribution : 6.9652 %
||T1||/||T2|| : 3.6547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.951137 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.057029 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.142845 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.057091 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059990 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.061830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192909
Printed all double excitations greater than 0.052783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8502 %
Double Excitation Contribution : 87.1498 %
||T1||/||T2|| : 0.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.123809 |
| 5 2 | 1 1 | 46 | | 0.321134 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.869286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.071694
Printed all double excitations greater than 0.186708
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= 0.721169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308897 8.405528
2 0.676390 18.405507
3 0.725080 19.730438
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= 0.725080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308882 8.405114
2 0.676393 18.405582
3 0.724968 19.727390
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= 0.724968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308883 8.405125
2 0.676392 18.405574
3 0.724971 19.727477
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.712219456692253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4217 %
Double Excitation Contribution : 17.5783 %
||T1||/||T2|| : 2.1654
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 | 46 | | 0.889894 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.093164 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.358203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.181573
Printed all double excitations greater than 0.083853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1301 %
Double Excitation Contribution : 6.8699 %
||T1||/||T2|| : 3.6819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.951590 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.056771 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.141565 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056543 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059323 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.061309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193008
Printed all double excitations greater than 0.052421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8472 %
Double Excitation Contribution : 87.1528 %
||T1||/||T2|| : 0.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.127355 |
| 5 2 | 1 1 | 46 | | 0.319399 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.869038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.071686
Printed all double excitations greater than 0.186711
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= 0.676392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309083 8.410565
2 0.676348 18.404354
Converged root to diff. 0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.760843348982831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5085 %
Double Excitation Contribution : 17.4915 %
||T1||/||T2|| : 2.1719
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 | 46 | | 0.890379 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.093028 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.357121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.181668
Printed all double excitations greater than 0.083646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1634 %
Double Excitation Contribution : 6.8366 %
||T1||/||T2|| : 3.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.951753 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.056681 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.141120 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056350 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059088 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.061125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193042
Printed all double excitations greater than 0.052294
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310491 8.448898
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310486 8.448757
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.126704818099029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0927 %
Double Excitation Contribution : 16.9073 %
||T1||/||T2|| : 2.2169
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 | 46 | | 0.893632 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.092017 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.349811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.182310
Printed all double excitations greater than 0.082237
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.806171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2866369624 7.7997885129
2 0.6449271236 17.5493597476
3 0.6626581147 18.0318445600
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.150553971346568
@@ 6 2 -198.792263810161359
@@ 6 3 -198.774532819017850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5531 %
Double Excitation Contribution (+/-): 0.1925 % / 3.2545 %
||T1||/||T2|| : 5.2926
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 | 46 | | 0.960002 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.044181 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.148036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4602 %
Double Excitation Contribution (+/-): 2.9316 % / 68.6082 %
||T1||/||T2|| : 0.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.236466 |
| 1 6 | 2 1 | 113 | | 0.201668 |
| 5 2 | 1 1 | 46 | | 0.412113 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.776407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.106696
Printed all double excitations greater than 0.169162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4462 %
Double Excitation Contribution (+/-): 0.7167 % / 2.8370 %
||T1||/||T2|| : 5.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.963950 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.071922 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.097831 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.041174 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.054149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037703
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= 0.662658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287057 7.811208
2 0.649284 17.667906
3 0.662649 18.031586
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.774542325034162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6130 %
Double Excitation Contribution (+/-): 0.1919 % / 3.1951 %
||T1||/||T2|| : 5.3408
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 | 46 | | 0.960362 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.043920 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.146298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4642 %
Double Excitation Contribution (+/-): 2.8126 % / 65.7232 %
||T1||/||T2|| : 0.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.302208 |
| 1 6 | 2 1 | 113 | | 0.209124 |
| 5 2 | 1 1 | 46 | | 0.401853 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.759565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.112186
Printed all double excitations greater than 0.165573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4844 %
Double Excitation Contribution (+/-): 0.7449 % / 3.7707 %
||T1||/||T2|| : 4.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.958453 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.071139 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.133218 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.047772 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.053123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042500
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= 0.649284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287095 7.812265
2 0.649667 17.678333
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= 0.649667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287095 7.812258
2 0.649657 17.678072
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.787533732942023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6180 %
Double Excitation Contribution (+/-): 0.1919 % / 3.1901 %
||T1||/||T2|| : 5.3449
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 | 46 | | 0.960392 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.043902 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.146148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196589
Printed all double excitations greater than 0.036781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8760 %
Double Excitation Contribution (+/-): 2.7974 % / 65.3267 %
||T1||/||T2|| : 0.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.310230 |
| 1 6 | 2 1 | 113 | | 0.209820 |
| 5 2 | 1 1 | 46 | | 0.400519 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.757240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.112918
Printed all double excitations greater than 0.165075
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288069 7.838762
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288070 7.838771
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.149121394150029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7442 %
Double Excitation Contribution (+/-): 0.1909 % / 3.0649 %
||T1||/||T2|| : 5.4511
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 | 46 | | 0.961147 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.043341 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.142432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036088
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.853080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083333249 8.3901765683
2 0.6765377365 18.4095282794
3 0.7211694446 19.6240188370
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.128857608868230
@@ 7 2 -198.760653197294857
@@ 7 3 -198.716021489175148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1759 %
Double Excitation Contribution : 17.8241 %
||T1||/||T2|| : 2.1472
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 | 54 | | 0.888520 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.093565 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.361228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.181302
Printed all double excitations greater than 0.084437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0348 %
Double Excitation Contribution : 6.9652 %
||T1||/||T2|| : 3.6547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.951137 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.057029 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.142845 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.057091 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059990 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.061830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192909
Printed all double excitations greater than 0.052783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8502 %
Double Excitation Contribution : 87.1498 %
||T1||/||T2|| : 0.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.123809 |
| 5 3 | 1 1 | 54 | | 0.321134 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.869286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.071694
Printed all double excitations greater than 0.186708
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= 0.721169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308897 8.405528
2 0.676390 18.405507
3 0.725080 19.730438
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= 0.725080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308882 8.405114
2 0.676393 18.405582
3 0.724968 19.727390
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= 0.724968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308883 8.405125
2 0.676392 18.405574
3 0.724971 19.727477
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.712219456692225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4217 %
Double Excitation Contribution : 17.5783 %
||T1||/||T2|| : 2.1654
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 | 54 | | 0.889894 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.093164 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.358203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.181573
Printed all double excitations greater than 0.083853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1301 %
Double Excitation Contribution : 6.8699 %
||T1||/||T2|| : 3.6819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.951590 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.056771 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.141565 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056543 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059323 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.061309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193008
Printed all double excitations greater than 0.052421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8472 %
Double Excitation Contribution : 87.1528 %
||T1||/||T2|| : 0.3839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.127355 |
| 5 3 | 1 1 | 54 | | 0.319399 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.869038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.071686
Printed all double excitations greater than 0.186711
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= 0.676392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309083 8.410565
2 0.676348 18.404354
Converged root to diff. 0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.760843348982803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5085 %
Double Excitation Contribution : 17.4915 %
||T1||/||T2|| : 2.1719
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 | 54 | | 0.890379 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.093028 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.357121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.181668
Printed all double excitations greater than 0.083646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1634 %
Double Excitation Contribution : 6.8366 %
||T1||/||T2|| : 3.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.951753 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.056681 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.141120 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056350 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059088 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.061125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193042
Printed all double excitations greater than 0.052294
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310491 8.448898
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310486 8.448757
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.126704818099000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0927 %
Double Excitation Contribution : 16.9073 %
||T1||/||T2|| : 2.2169
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 | 54 | | 0.893632 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.092017 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.349811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.182310
Printed all double excitations greater than 0.082237
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.806171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2866369624 7.7997885129
2 0.6449271236 17.5493597476
3 0.6626581147 18.0318445600
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.150553971346568
@@ 7 2 -198.792263810161359
@@ 7 3 -198.774532819017821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5531 %
Double Excitation Contribution (+/-): 0.1925 % / 3.2545 %
||T1||/||T2|| : 5.2926
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 | 54 | | 0.960002 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.044181 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.148036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4602 %
Double Excitation Contribution (+/-): 2.9316 % / 68.6082 %
||T1||/||T2|| : 0.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.236466 |
| 1 7 | 2 1 | 121 | | 0.201668 |
| 5 3 | 1 1 | 54 | | 0.412113 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.776407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.106696
Printed all double excitations greater than 0.169162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4462 %
Double Excitation Contribution (+/-): 0.7167 % / 2.8370 %
||T1||/||T2|| : 5.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.963950 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.071922 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.097831 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.041174 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.054149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037703
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= 0.662658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287057 7.811208
2 0.649284 17.667906
3 0.662649 18.031586
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.774542325034133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6130 %
Double Excitation Contribution (+/-): 0.1919 % / 3.1951 %
||T1||/||T2|| : 5.3408
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 | 54 | | 0.960362 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.043920 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.146298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4642 %
Double Excitation Contribution (+/-): 2.8126 % / 65.7232 %
||T1||/||T2|| : 0.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.302208 |
| 1 7 | 2 1 | 121 | | 0.209124 |
| 5 3 | 1 1 | 54 | | 0.401853 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.759565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.112186
Printed all double excitations greater than 0.165573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4844 %
Double Excitation Contribution (+/-): 0.7449 % / 3.7707 %
||T1||/||T2|| : 4.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.958453 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.071139 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.133218 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.047772 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.053123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195432
Printed all double excitations greater than 0.042500
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= 0.649284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287095 7.812265
2 0.649667 17.678333
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= 0.649667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287095 7.812258
2 0.649657 17.678072
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.787533732941995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6180 %
Double Excitation Contribution (+/-): 0.1919 % / 3.1901 %
||T1||/||T2|| : 5.3449
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 | 54 | | 0.960392 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.043902 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.146148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196589
Printed all double excitations greater than 0.036781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8760 %
Double Excitation Contribution (+/-): 2.7974 % / 65.3267 %
||T1||/||T2|| : 0.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.310230 |
| 1 7 | 2 1 | 121 | | 0.209820 |
| 5 3 | 1 1 | 54 | | 0.400519 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.757240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.112918
Printed all double excitations greater than 0.165075
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288069 7.838762
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288070 7.838771
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.149121394150029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7442 %
Double Excitation Contribution (+/-): 0.1909 % / 3.0649 %
||T1||/||T2|| : 5.4511
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 | 54 | | 0.961147 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.043341 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.142432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036088
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.784730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4534812174 12.3398516376
2 0.7753426298 21.0981461932
3 0.7838748931 21.3303208874
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.983709716396191
@@ 8 2 -198.661848303978616
@@ 8 3 -198.653316040701725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1320 %
Double Excitation Contribution : 99.8680 %
||T1||/||T2|| : 0.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.021932 |
| 3 6 | 1 1 | 71 | | 0.021932 |
| 6 3 | 1 1 | 40 | | -0.010076 |
| 7 2 | 1 1 | 25 | | 0.010076 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683348 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.007266
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7838 %
Double Excitation Contribution : 35.2162 %
||T1||/||T2|| : 1.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.564036 |
| 3 6 | 1 1 | 71 | | 0.564036 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.373640 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.373640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.160977
Printed all double excitations greater than 0.118686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6883 %
Double Excitation Contribution : 6.3117 %
||T1||/||T2|| : 3.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.679350 |
| 3 6 | 1 1 | 71 | | -0.679350 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.103303 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.103303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193585
Printed all double excitations greater than 0.050246
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= 0.783875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453503 12.340445
2 0.775359 21.098580
3 0.783873 21.330265
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.653318102031477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1320 %
Double Excitation Contribution : 99.8680 %
||T1||/||T2|| : 0.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.021934 |
| 3 6 | 1 1 | 71 | | 0.021934 |
| 6 3 | 1 1 | 40 | | -0.010076 |
| 7 2 | 1 1 | 25 | | 0.010076 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683348 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.007267
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7838 %
Double Excitation Contribution : 35.2162 %
||T1||/||T2|| : 1.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.564036 |
| 3 6 | 1 1 | 71 | | 0.564036 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.373640 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.373640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.160977
Printed all double excitations greater than 0.118686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6883 %
Double Excitation Contribution : 6.3117 %
||T1||/||T2|| : 3.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.679350 |
| 3 6 | 1 1 | 71 | | -0.679350 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.103303 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.103303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193585
Printed all double excitations greater than 0.050246
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= 0.775359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453720 12.346343
2 0.775558 21.104000
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= 0.775558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453715 12.346205
2 0.775554 21.103905
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.661636660538676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1322 %
Double Excitation Contribution : 99.8678 %
||T1||/||T2|| : 0.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.021949 |
| 3 6 | 1 1 | 71 | | 0.021949 |
| 6 3 | 1 1 | 40 | | -0.010086 |
| 7 2 | 1 1 | 25 | | 0.010086 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683345 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.007272
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2383 %
Double Excitation Contribution : 33.7617 %
||T1||/||T2|| : 1.4007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.570378 |
| 3 6 | 1 1 | 71 | | 0.570378 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.363967 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.363967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.162774
Printed all double excitations greater than 0.116210
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461416 12.555764
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461242 12.551034
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461246 12.551141
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.975944970010715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1416 %
Double Excitation Contribution : 99.8584 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.022883 |
| 3 6 | 1 1 | 71 | | 0.022883 |
| 6 3 | 1 1 | 40 | | -0.010298 |
| 7 2 | 1 1 | 25 | | 0.010298 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683130 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.007526
Printed all double excitations greater than 0.199858
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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= 0.783502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4567507477 12.4288200850
2 0.6969658442 18.9654053681
3 0.7673751367 20.8813396771
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.980440186014079
@@ 8 2 -198.740225089542861
@@ 8 3 -198.669815797086812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5578 %
Double Excitation Contribution (+/-): 0.1238 % / 99.3184 %
||T1||/||T2|| : 0.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.045708 |
| 3 6 | 1 1 | 71 | | -0.045708 |
| 6 3 | 1 1 | 40 | | -0.019623 |
| 7 2 | 1 1 | 25 | | -0.019623 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.681542 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.681542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.014937
Printed all double excitations greater than 0.199441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4451 %
Double Excitation Contribution (+/-): 0.1574 % / 95.3975 %
||T1||/||T2|| : 0.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.140865 |
| 3 6 | 1 1 | 71 | | -0.140865 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.664202 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.664202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.042167
Printed all double excitations greater than 0.195504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8598 %
Double Excitation Contribution (+/-): 0.5937 % / 1.5465 %
||T1||/||T2|| : 6.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690637 |
| 3 6 | 1 1 | 71 | | 0.690637 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.052010 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.052010 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.039182 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.039182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029259
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= 0.767375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457158 12.439903
2 0.698084 18.995844
3 0.767357 20.880857
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.669833548079481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5599 %
Double Excitation Contribution (+/-): 0.1238 % / 99.3163 %
||T1||/||T2|| : 0.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.045815 |
| 3 6 | 1 1 | 71 | | -0.045815 |
| 6 3 | 1 1 | 40 | | -0.019640 |
| 7 2 | 1 1 | 25 | | -0.019640 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.681530 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.681530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.014965
Printed all double excitations greater than 0.199439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5781 %
Double Excitation Contribution (+/-): 0.1574 % / 95.2646 %
||T1||/||T2|| : 0.2190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.143083 |
| 3 6 | 1 1 | 71 | | -0.143083 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.663627 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.663627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.042793
Printed all double excitations greater than 0.195368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8625 %
Double Excitation Contribution (+/-): 0.5928 % / 1.5446 %
||T1||/||T2|| : 6.7664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690653 |
| 3 6 | 1 1 | 71 | | 0.690653 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.051974 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.051974 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.039152 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.039152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029240
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= 0.698084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458879 12.486727
2 0.702754 19.122901
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= 0.702754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458765 12.483640
2 0.702447 19.114561
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= 0.702447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458773 12.483843
2 0.702466 19.115082
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.734724562728729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5687 %
Double Excitation Contribution (+/-): 0.1235 % / 99.3078 %
||T1||/||T2|| : 0.0756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.046238 |
| 3 6 | 1 1 | 71 | | -0.046238 |
| 6 3 | 1 1 | 40 | | -0.019747 |
| 7 2 | 1 1 | 25 | | -0.019747 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.681453 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.681453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.015083
Printed all double excitations greater than 0.199430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1583 %
Double Excitation Contribution (+/-): 0.1595 % / 94.6822 %
||T1||/||T2|| : 0.2332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.152419 |
| 3 6 | 1 1 | 71 | | -0.152419 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.661156 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.661156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.045424
Printed all double excitations greater than 0.194773
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464488 12.639362
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464360 12.635877
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464363 12.635954
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.972828138692165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5985 %
Double Excitation Contribution (+/-): 0.1229 % / 99.2787 %
||T1||/||T2|| : 0.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.047679 |
| 3 6 | 1 1 | 71 | | -0.047679 |
| 6 3 | 1 1 | 40 | | -0.020018 |
| 7 2 | 1 1 | 25 | | -0.020018 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.681228 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.681228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.015472
Printed all double excitations greater than 0.199401
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7726845945
Total MP2 energy: -199.4149992248
Total CC2 energy: -199.4229885053
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8916976 | 24.26433 | 195705.001 | 96.09 |
| ^1Ag | 2 | 0.8957241 | 24.37389 | 196588.708 | 95.13 |
| ^1Ag | 3 | 0.9054795 | 24.63935 | 198729.773 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8313032 | 22.62091 | 182449.955 | 98.89 |
| ^3Ag | 2 | 0.8694805 | 23.65977 | 190828.904 | 98.69 |
| ^3Ag | 3 | 0.8764067 | 23.84824 | 192349.031 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1949031 | 5.30358 | 42776.294 | 95.79 |
| ^1B3u | 2 | 0.7394657 | 20.12189 | 162293.966 | 94.20 |
| ^1B3u | 3 | 0.8052078 | 21.91082 | 176722.681 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1473177 | 4.00872 | 32332.492 | 98.80 |
| ^3B3u | 2 | 0.7247896 | 19.72253 | 159072.922 | 98.09 |
| ^3B3u | 3 | 0.7886064 | 21.45907 | 173079.095 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1949031 | 5.30358 | 42776.294 | 95.79 |
| ^1B2u | 2 | 0.7394657 | 20.12189 | 162293.966 | 94.20 |
| ^1B2u | 3 | 0.8052078 | 21.91082 | 176722.681 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1473177 | 4.00872 | 32332.492 | 98.80 |
| ^3B2u | 2 | 0.7247896 | 19.72253 | 159072.922 | 98.09 |
| ^3B2u | 3 | 0.7886064 | 21.45907 | 173079.095 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8916484 | 24.26299 | 195694.212 | 96.01 |
| ^1B1g | 2 | 0.8916974 | 24.26432 | 195704.952 | 95.71 |
| ^1B1g | 3 | 0.9076425 | 24.69821 | 199204.497 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8694807 | 23.65977 | 190828.964 | 98.69 |
| ^3B1g | 2 | 0.8919942 | 24.27240 | 195770.090 | 98.49 |
| ^3B1g | 3 | 0.9065627 | 24.66883 | 198967.518 | 96.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5684036 | 15.46705 | 124750.179 | 96.60 |
| ^1B1u | 2 | 0.7677722 | 20.89214 | 168506.519 | 94.72 |
| ^1B1u | 3 | 0.8298190 | 22.58052 | 182124.210 | 93.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3048443 | 8.29524 | 66905.588 | 99.49 |
| ^3B1u | 2 | 0.7335499 | 19.96091 | 160995.583 | 98.30 |
| ^3B1u | 3 | 0.7548728 | 20.54113 | 165675.429 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3375249 | 9.18452 | 74078.152 | 94.35 |
| ^1B2g | 2 | 0.6615132 | 18.00069 | 145185.359 | 94.51 |
| ^1B2g | 3 | 0.8514810 | 23.16998 | 186878.479 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3009446 | 8.18912 | 66049.705 | 98.58 |
| ^3B2g | 2 | 0.6490307 | 17.66102 | 142445.772 | 97.98 |
| ^3B2g | 3 | 0.8451033 | 22.99643 | 185478.726 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3375249 | 9.18452 | 74078.152 | 94.35 |
| ^1B3g | 2 | 0.6615132 | 18.00069 | 145185.359 | 94.51 |
| ^1B3g | 3 | 0.8514810 | 23.16998 | 186878.479 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3009446 | 8.18912 | 66049.705 | 98.58 |
| ^3B3g | 2 | 0.6490307 | 17.66102 | 142445.772 | 97.98 |
| ^3B3g | 3 | 0.8451033 | 22.99643 | 185478.726 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7677723 | 20.89215 | 168506.547 | 94.72 |
| ^1Au | 2 | 0.7695282 | 20.93993 | 168891.915 | 94.88 |
| ^1Au | 3 | 1.0308766 | 28.05158 | 226251.259 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7548742 | 20.54117 | 165675.731 | 98.08 |
| ^3Au | 2 | 0.7697315 | 20.94546 | 168936.533 | 97.91 |
| ^3Au | 3 | 1.0231422 | 27.84112 | 224553.763 | 97.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5312909023
2 ^1Ag -198.5272644353
3 ^1Ag -198.5175090253
1 ^3Ag -198.5916853346
2 ^3Ag -198.5535080327
3 ^3Ag -198.5465818267
1 ^1B3u -199.2280853663
2 ^1B3u -198.6835227791
3 ^1B3u -198.6177807150
1 ^3B3u -199.2756708308
2 ^3B3u -198.6981989379
3 ^3B3u -198.6343821178
1 ^1B2u -199.2280853663
2 ^1B2u -198.6835227791
3 ^1B2u -198.6177807150
1 ^3B2u -199.2756708308
2 ^3B2u -198.6981989379
3 ^3B2u -198.6343821178
1 ^1B1g -198.5313400585
2 ^1B1g -198.5312911237
3 ^1B1g -198.5153460248
1 ^3B1g -198.5535077615
2 ^3B1g -198.5309943367
3 ^3B1g -198.5164257803
1 ^1B1u -198.8545848623
2 ^1B1u -198.6552163040
3 ^1B1u -198.5931695412
1 ^3B1u -199.1181442125
2 ^3B1u -198.6894386490
3 ^3B1u -198.6681157008
1 ^1B2g -199.0854636067
2 ^1B2g -198.7614753291
3 ^1B2g -198.5715074964
1 ^3B2g -199.1220439025
2 ^3B2g -198.7739578078
3 ^3B2g -198.5778852374
1 ^1B3g -199.0854636067
2 ^1B3g -198.7614753291
3 ^1B3g -198.5715074964
1 ^3B3g -199.1220439025
2 ^3B3g -198.7739578078
3 ^3B3g -198.5778852374
1 ^1Au -198.6552161791
2 ^1Au -198.6534603099
3 ^1Au -198.3921119101
1 ^3Au -198.6681143256
2 ^3Au -198.6532570177
3 ^3Au -198.3998462695
Total SCF energy: -198.7726845945
Total RSTAR energy: -199.4229885053
Total CCSD energy: -199.4155232530
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5692346 | 15.48966 | 124932.559 | 0.37 |
| ^1Ag | 2 | 0.5765656 | 15.68915 | 126541.519 | 0.86 |
| ^1Ag | 3 | 0.8921772 | 24.27738 | 195810.260 | 93.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8303581 | 22.59519 | 182242.546 | 98.84 |
| ^3Ag | 2 | 0.8718083 | 23.72311 | 191339.801 | 98.60 |
| ^3Ag | 3 | 0.8720273 | 23.72907 | 191387.858 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1916038 | 5.21380 | 42052.172 | 94.22 |
| ^1B3u | 2 | 0.7555789 | 20.56035 | 165830.395 | 94.98 |
| ^1B3u | 3 | 0.8284047 | 22.54204 | 181813.819 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1438736 | 3.91500 | 31576.595 | 98.61 |
| ^3B3u | 2 | 0.7352574 | 20.00737 | 161370.336 | 98.45 |
| ^3B3u | 3 | 0.8131837 | 22.12785 | 178473.181 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1916038 | 5.21380 | 42052.172 | 94.22 |
| ^1B2u | 2 | 0.7555789 | 20.56035 | 165830.395 | 94.98 |
| ^1B2u | 3 | 0.8284047 | 22.54204 | 181813.819 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1438736 | 3.91500 | 31576.595 | 98.61 |
| ^3B2u | 2 | 0.7352574 | 20.00737 | 161370.336 | 98.45 |
| ^3B2u | 3 | 0.8131837 | 22.12785 | 178473.181 | 97.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5692347 | 15.48967 | 124932.582 | 0.20 |
| ^1B1g | 2 | 0.8961671 | 24.38595 | 196685.943 | 95.44 |
| ^1B1g | 3 | 0.8967034 | 24.40054 | 196803.645 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5554049 | 15.11334 | 121897.291 | 0.72 |
| ^3B1g | 2 | 0.8720254 | 23.72902 | 191387.445 | 98.74 |
| ^3B1g | 3 | 0.8954014 | 24.36511 | 196517.896 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5663713 | 15.41175 | 124304.121 | 95.41 |
| ^1B1u | 2 | 0.7819662 | 21.27838 | 171621.740 | 95.22 |
| ^1B1u | 3 | 0.8549356 | 23.26398 | 187636.680 | 94.23 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2902503 | 7.89811 | 63702.575 | 99.42 |
| ^3B1u | 2 | 0.6190825 | 16.84609 | 135872.898 | 3.26 |
| ^3B1u | 3 | 0.7429360 | 20.21632 | 163055.612 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3229106 | 8.78684 | 70870.679 | 89.49 |
| ^1B2g | 2 | 0.6779119 | 18.44692 | 148784.455 | 95.04 |
| ^1B2g | 3 | 0.8530803 | 23.21350 | 187229.483 | 73.43 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2942034 | 8.00568 | 64570.176 | 97.97 |
| ^3B2g | 2 | 0.6625869 | 18.02991 | 145421.018 | 98.37 |
| ^3B2g | 3 | 0.8061705 | 21.93702 | 176933.980 | 47.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3229106 | 8.78684 | 70870.679 | 89.49 |
| ^1B3g | 2 | 0.6779119 | 18.44692 | 148784.455 | 95.04 |
| ^1B3g | 3 | 0.8530803 | 23.21350 | 187229.483 | 73.43 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2942034 | 8.00568 | 64570.176 | 97.97 |
| ^3B3g | 2 | 0.6625869 | 18.02991 | 145421.018 | 98.37 |
| ^3B3g | 3 | 0.8061705 | 21.93702 | 176933.980 | 47.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6140587 | 16.70939 | 134770.303 | 0.51 |
| ^1Au | 2 | 0.7819649 | 21.27835 | 171621.459 | 95.22 |
| ^1Au | 3 | 0.7847304 | 21.35360 | 172228.413 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6168900 | 16.78643 | 135391.694 | 2.35 |
| ^3Au | 2 | 0.7677940 | 20.89274 | 168511.296 | 98.39 |
| ^3Au | 3 | 0.7835023 | 21.32018 | 171958.880 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8462886252
2 ^1Ag -198.8389576618
3 ^1Ag -198.5233460550
1 ^3Ag -198.5851651106
2 ^3Ag -198.5437149638
3 ^3Ag -198.5434959987
1 ^1B3u -199.2239194561
2 ^1B3u -198.6599443708
3 ^1B3u -198.5871185345
1 ^3B3u -199.2716496993
2 ^3B3u -198.6802658944
3 ^3B3u -198.6023396008
1 ^1B2u -199.2239194561
2 ^1B2u -198.6599443708
3 ^1B2u -198.5871185345
1 ^3B2u -199.2716496993
2 ^3B2u -198.6802658944
3 ^3B2u -198.6023396008
1 ^1B1g -198.8462885195
2 ^1B1g -198.5193561486
3 ^1B1g -198.5188198604
1 ^3B1g -198.8601183243
2 ^3B1g -198.5434978808
3 ^3B1g -198.5201218266
1 ^1B1u -198.8491519983
2 ^1B1u -198.6335570603
3 ^1B1u -198.5605876263
1 ^3B1u -199.1252729612
2 ^3B1u -198.7964407742
3 ^3B1u -198.6725872118
1 ^1B2g -199.0926126756
2 ^1B2g -198.7376113894
3 ^1B2g -198.5624429511
1 ^3B2g -199.1213198795
2 ^3B2g -198.7529363347
3 ^3B2g -198.6093527141
1 ^1B3g -199.0926126756
2 ^1B3g -198.7376113894
3 ^1B3g -198.5624429511
1 ^3B3g -199.1213198795
2 ^3B3g -198.7529363347
3 ^3B3g -198.6093527141
1 ^1Au -198.8014645665
2 ^1Au -198.6335583441
3 ^1Au -198.6307928568
1 ^3Au -198.7986333007
2 ^3Au -198.6477292856
3 ^3Au -198.6320209369
Total SCF energy: -198.7726845945
Total RSTAR energy: -199.4155232530
Total CC3 energy: -199.4371909338
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4053851 | 11.03109 | 88971.755 | 0.16 |
| ^1Ag | 2 | 0.4183762 | 11.38459 | 91822.951 | 0.43 |
| ^1Ag | 3 | 0.8203426 | 22.32266 | 180044.392 | 38.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8305873 | 22.60143 | 182292.831 | 98.31 |
| ^3Ag | 2 | 0.8674939 | 23.60571 | 190392.908 | 97.82 |
| ^3Ag | 3 | 0.8716239 | 23.71809 | 191299.336 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1889452 | 5.14146 | 41468.670 | 92.30 |
| ^1B3u | 2 | 0.7525588 | 20.47817 | 165167.569 | 92.69 |
| ^1B3u | 3 | 0.8200230 | 22.31396 | 179974.240 | 87.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1434414 | 3.90324 | 31481.752 | 98.22 |
| ^3B3u | 2 | 0.7326291 | 19.93585 | 160793.493 | 97.65 |
| ^3B3u | 3 | 0.7898922 | 21.49406 | 173361.287 | 15.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1889452 | 5.14146 | 41468.670 | 92.30 |
| ^1B2u | 2 | 0.7525588 | 20.47817 | 165167.569 | 92.69 |
| ^1B2u | 3 | 0.8200230 | 22.31396 | 179974.240 | 87.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1434414 | 3.90324 | 31481.752 | 98.22 |
| ^3B2u | 2 | 0.7326291 | 19.93585 | 160793.493 | 97.65 |
| ^3B2u | 3 | 0.7898922 | 21.49406 | 173361.287 | 15.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4053848 | 11.03108 | 88971.686 | 0.09 |
| ^1B1g | 2 | 0.8477477 | 23.06839 | 186059.118 | 4.83 |
| ^1B1g | 3 | 0.8964077 | 24.39249 | 196738.751 | 93.92 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3859409 | 10.50199 | 84704.239 | 0.31 |
| ^3B1g | 2 | 0.7807792 | 21.24608 | 171361.230 | 3.80 |
| ^3B1g | 3 | 0.8716230 | 23.71807 | 191299.124 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5576811 | 15.17528 | 122396.860 | 94.13 |
| ^1B1u | 2 | 0.7755537 | 21.10389 | 170214.369 | 66.28 |
| ^1B1u | 3 | 0.7924817 | 21.56452 | 173929.619 | 41.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2949132 | 8.02500 | 64725.969 | 99.35 |
| ^3B1u | 2 | 0.4670616 | 12.70939 | 102508.176 | 1.01 |
| ^3B1u | 3 | 0.7432730 | 20.22549 | 163129.574 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3104861 | 8.44876 | 68143.825 | 83.09 |
| ^1B2g | 2 | 0.6763476 | 18.40435 | 148441.135 | 93.16 |
| ^1B2g | 3 | 0.7249715 | 19.72748 | 159112.846 | 12.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2880695 | 7.83877 | 63223.955 | 96.74 |
| ^3B2g | 2 | 0.6496572 | 17.67807 | 142583.273 | 31.88 |
| ^3B2g | 3 | 0.6626486 | 18.03159 | 145434.558 | 95.48 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3104861 | 8.44876 | 68143.825 | 83.09 |
| ^1B3g | 2 | 0.6763476 | 18.40435 | 148441.135 | 93.16 |
| ^1B3g | 3 | 0.7249715 | 19.72748 | 159112.846 | 12.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2880695 | 7.83877 | 63223.955 | 96.74 |
| ^3B3g | 2 | 0.6496572 | 17.67807 | 142583.273 | 31.88 |
| ^3B3g | 3 | 0.6626486 | 18.03159 | 145434.558 | 95.48 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4612460 | 12.55114 | 101231.787 | 0.14 |
| ^1Au | 2 | 0.7755543 | 21.10391 | 170214.487 | 66.24 |
| ^1Au | 3 | 0.7838728 | 21.33026 | 172040.199 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4643628 | 12.63595 | 101915.852 | 0.60 |
| ^3Au | 2 | 0.7024664 | 19.11508 | 154173.546 | 5.16 |
| ^3Au | 3 | 0.7673574 | 20.88086 | 168415.478 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0318057871
2 ^1Ag -199.0188147797
3 ^1Ag -198.6168483148
1 ^3Ag -198.6066036728
2 ^3Ag -198.5696970058
3 ^3Ag -198.5655670165
1 ^1B3u -199.2482457685
2 ^1B3u -198.6846321102
3 ^1B3u -198.6171679531
1 ^3B3u -199.2937495145
2 ^3B3u -198.7045618687
3 ^3B3u -198.6472987824
1 ^1B2u -199.2482457685
2 ^1B2u -198.6846321102
3 ^1B2u -198.6171679531
1 ^3B2u -199.2937495145
2 ^3B2u -198.7045618687
3 ^3B2u -198.6472987824
1 ^1B1g -199.0318061024
2 ^1B1g -198.5894432071
3 ^1B1g -198.5407832200
1 ^3B1g -199.0512500204
2 ^3B1g -198.6564117133
3 ^3B1g -198.5655679824
1 ^1B1u -198.8795098013
2 ^1B1u -198.6616371975
3 ^1B1u -198.6447092734
1 ^3B1u -199.1422777161
2 ^3B1u -198.9701293134
3 ^3B1u -198.6939178992
1 ^1B2g -199.1267048181
2 ^1B2g -198.7608433490
3 ^1B2g -198.7122194567
1 ^3B2g -199.1491213942
2 ^3B2g -198.7875337329
3 ^3B2g -198.7745423250
1 ^1B3g -199.1267048181
2 ^1B3g -198.7608433490
3 ^1B3g -198.7122194567
1 ^3B3g -199.1491213942
2 ^3B3g -198.7875337329
3 ^3B3g -198.7745423250
1 ^1Au -198.9759449700
2 ^1Au -198.6616366605
3 ^1Au -198.6533181020
1 ^3Au -198.9728281387
2 ^3Au -198.7347245627
3 ^3Au -198.6698335481
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 195687.099 49484.813
Date and time (Linux) : Thu Jan 23 09:47:20 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 54 hours 21 minutes 30 seconds
Total wall time used in DALTON: 13 hours 44 minutes 46 seconds
Date and time (Linux) : Thu Jan 23 09:47:20 2020
Host name : nazare065.cluster
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