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BSE-PES/Data/diatomics/F2/QZ/f2_f2-21.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 20:01:32 2020
Host name : nazare013.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 2.100
*******************************************************************
*********** 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 1.05000000 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 1.0500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
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: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.730809 0.000000 1.000000 0.000000
IC 11.730809 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 43081.34 MHz ( 1.437039 cm-1)
@ Nuclear repulsion energy : 38.571428571429 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 2.42 seconds
Total CPU time used in HERMIT: 2.61 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.394480 -1.977495 -0.759745
Huckel EHT eigenvalues for symmetry : 2
-0.851305
Huckel EHT eigenvalues for symmetry : 3
-0.851305
Huckel EHT eigenvalues for symmetry : 5
-26.395641 -1.375592 -0.467446
Huckel EHT eigenvalues for symmetry : 6
-0.608695
Huckel EHT eigenvalues for symmetry : 7
-0.608695
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:01:33 2020
Host name : nazare013.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 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.394787672 3.36D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995388
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.678947801 7.53D-01 -2.84D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991306
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.696635489 1.71D-01 -1.77D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996442
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.698178083 5.24D-02 -1.54D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994639
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.698303325 7.29D-03 -1.25D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995100
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.698306008 8.81D-04 -2.68D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995048
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.698306058 1.02D-04 -4.97D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995052
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.698306059 1.03D-05 -7.01D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995052
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.698306059 9.93D-07 -6.93D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.698306058509 9.93D-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 -26.39416815 -2.01141248 -0.87806682 0.46065025 0.62412229
1.36869112 1.91014237 2.03496814 2.63809038 4.10000429
4.80922540 5.02966579 5.17936477 5.20351934 6.87699679
10.73910234 11.04533157 11.83638330 11.85174597 14.68897085
14.85934410 15.17091707 15.36824872
2 B3u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742
4.24771320 5.12303149 5.70781068 11.41891400 11.44173259
14.36107642 14.79075871 15.08405393 16.11568403 31.28572851
33.83530205
3 B2u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742
4.24771320 5.12303149 5.70781068 11.41891400 11.44173259
14.36107642 14.79075871 15.08405393 16.11568403 31.28572851
33.83530205
4 B1g 1.36869112 4.10000429 5.17936477 11.04533157 11.83638330
14.85934410 15.17091707 31.15157723
5 B1u -26.39353789 -1.39197132 0.35386082 0.65113396 0.96752909
1.83290387 1.95955517 2.45141948 4.07987942 4.63809146
5.30470863 5.40689364 5.57864814 6.97939553 8.47037640
11.53635703 11.96519729 12.81063825 13.56535489 14.83475186
15.00607213 15.56757211
6 B2g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573
5.20897793 5.61120751 6.94493975 12.37440060 13.92224915
14.34809026 15.27644333 15.87945923 17.20498563 31.72636106
34.36034349
7 B3g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573
5.20897793 5.61120751 6.94493975 12.37440060 13.92224915
14.34809026 15.27644333 15.87945923 17.20498563 31.72636106
34.36034349
8 Au 1.83290387 5.30470863 5.57864814 11.96519729 13.56535489
15.00607213 15.69993944 31.45758284
E(LUMO) : 0.35386082 au (symmetry 5)
- E(HOMO) : -0.57852379 au (symmetry 6)
------------------------------------------
gap : 0.93238460 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.589 0.306
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.698306058509
@ Nuclear repulsion: 38.571428571429
@ Electronic energy: -237.269734629938
@ Final gradient norm: 0.000000992906
Date and time (Linux) : Wed Jan 22 20:01:33 2020
Host name : nazare013.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 0.7084 -0.0084 0.0035 0.0869 -0.0146 0.0000 0.1861
2 F :s 0.0055 0.6194 0.2340 0.0636 -0.0292 0.0000 1.0557
3 F :s -0.0001 0.0060 -0.0228 -0.8698 0.2053 -0.0000 -1.9374
4 F :s -0.0017 -0.0201 0.0228 0.0649 -0.0120 0.0000 1.9639
5 F :s -0.0020 -0.0724 0.1744 3.0622 -0.3819 0.0000 3.1783
6 F :pz -0.0078 -0.1948 0.6521 -0.1332 -0.1744 -0.0000 -0.0989
7 F :pz 0.0039 -0.0125 -0.0036 0.1147 0.5287 0.0000 -0.6272
8 F :pz 0.0045 0.0366 -0.0043 -0.5775 -2.4452 0.0000 2.6671
9 F :pz 0.0018 0.0372 -0.0511 0.2503 1.4826 -0.0000 -0.7975
10 F :dxx -0.0006 0.0006 0.0011 -0.0315 0.0047 -0.0044 -0.0657
11 F :dyy -0.0006 0.0006 0.0011 -0.0315 0.0047 0.0044 -0.0657
12 F :dzz -0.0001 0.0030 -0.0031 -0.0320 0.0072 0.0000 -0.0545
13 F :dxx 0.0010 -0.0030 0.0012 -0.0582 0.0073 -0.0261 -0.1460
14 F :dyy 0.0010 -0.0030 0.0012 -0.0582 0.0073 0.0261 -0.1460
15 F :dzz -0.0009 0.0071 -0.0116 -0.0678 0.0422 -0.0000 -0.1470
16 F :dxx -0.0000 0.0008 -0.0099 -0.5756 0.1548 -0.3270 -1.2424
17 F :dyy -0.0000 0.0008 -0.0099 -0.5756 0.1548 0.3270 -1.2424
18 F :dzz 0.0002 0.0108 -0.0284 -0.5783 0.1282 -0.0000 -0.8309
19 F :fxxz -0.0001 0.0004 -0.0005 0.0034 0.0128 0.0005 -0.0112
20 F :fyyz -0.0001 0.0004 -0.0005 0.0034 0.0128 -0.0005 -0.0112
22 F :fxxz -0.0001 -0.0014 -0.0031 0.0553 0.2618 0.0041 -0.2927
23 F :fyyz -0.0001 -0.0014 -0.0031 0.0553 0.2618 -0.0041 -0.2927
24 F :fzzz -0.0002 -0.0058 0.0024 0.0608 0.2539 -0.0000 -0.2895
25 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 0.0066 -0.0205
26 F :g500 -0.0003 0.0005 -0.0002 -0.0210 0.0038 0.0000 -0.0410
27 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 0.0068 -0.0493
28 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 -0.0066 -0.0205
29 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 -0.0068 -0.0493
30 F :g500 0.0000 0.0008 -0.0007 -0.0104 0.0023 0.0000 -0.0233
Orbital 8 9 10 11 12 13
1 F :s -0.1345 -0.0369 -0.0000 0.0339 0.3999 -0.0000
2 F :s -0.8231 -0.2450 -0.0000 0.3356 0.8337 -0.0000
3 F :s 1.2374 0.5519 0.0000 -0.1500 -5.6743 0.0000
4 F :s -1.6708 -1.9443 -0.0000 -0.3375 9.5748 -0.0000
5 F :s -1.6272 0.2445 0.0000 0.5880 2.8394 -0.0000
6 F :pz -0.4340 0.3566 0.0000 -0.5881 0.0583 0.0000
7 F :pz -1.1164 1.6152 -0.0000 0.1436 -0.3733 0.0000
8 F :pz 5.0796 -5.6941 -0.0000 0.4560 1.4078 -0.0000
9 F :pz -0.9187 0.1491 -0.0000 -0.2120 -0.1542 0.0000
10 F :dxx 0.0407 0.0166 0.0089 0.0310 -0.1714 -0.0729
11 F :dyy 0.0407 0.0166 -0.0089 0.0310 -0.1714 0.0729
12 F :dzz 0.0465 0.0013 0.0000 -0.0863 -0.1663 -0.0000
13 F :dxx 0.0800 0.0059 -0.0052 0.0031 -0.4084 -0.0179
14 F :dyy 0.0800 0.0059 0.0052 0.0031 -0.4084 0.0179
15 F :dzz 0.0918 0.1298 0.0000 -0.0624 -0.5083 0.0000
16 F :dxx 0.4971 -0.1156 -0.0924 -0.3715 -1.4547 0.2177
17 F :dyy 0.4971 -0.1156 0.0924 -0.3715 -1.4547 -0.2177
18 F :dzz 0.9190 0.7799 0.0000 0.2717 -1.5914 0.0000
19 F :fxxz -0.0251 0.0189 0.0273 -0.0097 -0.0049 0.0058
20 F :fyyz -0.0251 0.0189 -0.0273 -0.0097 -0.0049 -0.0058
21 F :fzzz -0.0219 0.0205 0.0000 0.0014 -0.0018 0.0000
22 F :fxxz -0.5352 0.6830 -0.3205 -0.0379 -0.2486 -0.0450
23 F :fyyz -0.5352 0.6830 0.3205 -0.0379 -0.2486 0.0450
24 F :fzzz -0.5435 0.6793 0.0000 0.0315 -0.1461 0.0000
25 F :g500 0.0169 0.0132 0.0076 0.0211 -0.0627 -0.0470
26 F :g500 0.0339 0.0264 0.0000 0.0422 -0.1254 -0.0000
27 F :g500 0.0232 -0.0023 0.0092 -0.0429 -0.1216 -0.0555
28 F :g500 0.0169 0.0132 -0.0076 0.0211 -0.0627 0.0470
29 F :g500 0.0232 -0.0023 -0.0092 -0.0429 -0.1216 0.0555
30 F :g500 0.0112 -0.0115 -0.0000 -0.0485 -0.0601 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582
2 F :px -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599
3 F :px 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906
4 F :px -0.0431 1.0511 -0.0868 -0.6627 0.2093 -0.0000 0.6511
5 F :dxz -0.0038 0.0024 0.0107 0.0022 -0.0758 -0.0000 0.0325
6 F :dxz -0.0067 0.0037 0.0661 0.0108 -0.0215 0.0000 0.0264
7 F :dxz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219
8 F :fxxx -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701
9 F :fxyy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701
10 F :fxzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749
11 F :fxxx -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466
12 F :fxyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466
13 F :fxzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197
14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172
15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172
16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 -0.0000 0.0218
Orbital 8 9 10 11
1 F :px 0.0032 -0.0000 -0.5733 5.2873
2 F :px -0.1307 0.0000 0.2050 -2.5226
3 F :px 0.4099 0.0000 1.2135 -5.7027
4 F :px 0.0072 0.0000 0.0627 -1.0857
5 F :dxz 0.1366 -0.0000 -0.0048 -0.0139
6 F :dxz -0.0435 -0.0000 0.4146 0.1627
7 F :dxz -0.4448 -0.0000 -0.0898 -0.0094
8 F :fxxx 0.0029 -0.0020 -0.0540 0.0287
9 F :fxyy 0.0029 0.0059 -0.0540 0.0287
10 F :fxzz -0.0317 -0.0000 0.1004 0.0981
11 F :fxxx -0.1700 -0.0090 -0.1290 0.5630
12 F :fxyy -0.1700 0.0270 -0.1290 0.5630
13 F :fxzz 0.2513 -0.0000 -0.1953 0.5147
14 F :g500 0.0810 -0.1409 0.1120 -0.0095
15 F :g500 0.0810 0.4228 0.1120 -0.0095
16 F :g500 0.1100 0.0000 -0.2220 -0.0273
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582
2 F :py -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599
3 F :py 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906
4 F :py -0.0431 1.0511 -0.0868 -0.6627 0.2093 0.0000 0.6511
5 F :dyz -0.0038 0.0024 0.0107 0.0022 -0.0758 0.0000 0.0325
6 F :dyz -0.0067 0.0037 0.0661 0.0108 -0.0215 -0.0000 0.0264
7 F :dyz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219
8 F :fxxy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701
9 F :fyyy -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701
10 F :fyzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749
11 F :fxxy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466
12 F :fyyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466
13 F :fyzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197
14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172
15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172
16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 0.0000 0.0218
Orbital 8 9 10 11
1 F :py 0.0032 -0.0000 -0.5733 5.2873
2 F :py -0.1307 0.0000 0.2050 -2.5226
3 F :py 0.4099 0.0000 1.2135 -5.7027
4 F :py 0.0072 0.0000 0.0627 -1.0857
5 F :dyz 0.1366 0.0000 -0.0048 -0.0139
6 F :dyz -0.0435 -0.0000 0.4146 0.1627
7 F :dyz -0.4448 -0.0000 -0.0898 -0.0094
8 F :fxxy 0.0029 0.0059 -0.0540 0.0287
9 F :fyyy 0.0029 -0.0020 -0.0540 0.0287
10 F :fyzz -0.0317 0.0000 0.1004 0.0981
11 F :fxxy -0.1700 0.0270 -0.1290 0.5630
12 F :fyyy -0.1700 -0.0090 -0.1290 0.5630
13 F :fyzz 0.2513 -0.0000 -0.1953 0.5147
14 F :g500 0.0810 0.4228 0.1120 -0.0095
15 F :g500 0.0810 -0.1409 0.1120 -0.0095
16 F :g500 0.1100 0.0000 -0.2220 -0.0273
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0087 -0.0179 0.1459 -0.0059 -0.0000 -0.1794 -0.0404
2 F :dxy 0.0521 0.0104 0.0359 -0.1746 0.0000 3.9186 0.8975
3 F :dxy 0.6540 0.1848 -0.4354 0.0098 -0.0000 0.1043 -0.0077
4 F :fxyz -0.0010 -0.0546 -0.0117 -0.0419 -0.0000 -0.1802 0.7930
5 F :fxyz -0.0082 0.6410 0.0899 0.0982 0.0000 0.0690 -0.3094
6 F :g500 -0.0132 -0.0151 0.0939 -0.0561 -0.2036 -0.5004 -0.1171
7 F :g500 -0.0132 -0.0151 0.0939 -0.0561 0.2036 -0.5004 -0.1171
8 F :g500 -0.0136 -0.0184 0.1110 0.4489 0.0000 -0.4692 -0.0967
Orbital 8
1 F :dxy -3.7828
2 F :dxy 15.3194
3 F :dxy -0.4255
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6394
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7085 -0.0037 0.0059 -0.0319 0.0983 0.0000 0.0914
2 F :s 0.0057 0.6897 -0.2952 -0.2628 0.1204 0.0000 0.4707
3 F :s 0.0001 0.0062 0.1222 0.0550 -1.4413 0.0000 -0.1042
4 F :s -0.0015 0.0137 -0.1559 0.3784 -1.2696 0.0000 -1.5546
5 F :s -0.0018 0.0394 -2.9432 1.0067 13.9040 -0.0000 -2.2711
6 F :pz -0.0076 0.1836 0.3867 0.7149 0.1001 -0.0000 0.7483
7 F :pz 0.0046 -0.0017 0.0532 -0.0638 -0.0360 0.0000 0.0089
8 F :pz 0.0017 -0.0303 -0.0161 0.1092 -0.0591 -0.0000 1.2739
9 F :pz 0.0017 -0.0261 1.9191 -1.4713 -3.9583 0.0000 1.6040
10 F :dxx -0.0005 0.0023 -0.0009 0.0040 -0.0411 -0.0019 -0.0130
11 F :dyy -0.0005 0.0023 -0.0009 0.0040 -0.0411 0.0019 -0.0130
12 F :dzz -0.0002 0.0001 -0.0092 0.0233 -0.0316 -0.0000 -0.0687
13 F :dxx 0.0009 0.0002 -0.0031 0.0138 -0.0957 -0.0401 -0.0484
14 F :dyy 0.0009 0.0002 -0.0031 0.0138 -0.0957 0.0401 -0.0484
15 F :dzz -0.0006 -0.0018 0.0588 -0.0525 -0.1437 0.0000 0.1949
16 F :dxx 0.0001 0.0059 0.1186 0.0156 -1.2747 -0.4387 -0.0270
17 F :dyy 0.0001 0.0059 0.1186 0.0156 -1.2747 0.4387 -0.0270
18 F :dzz 0.0005 -0.0013 -0.1628 0.5008 -0.9793 0.0000 -1.8295
19 F :fxxz -0.0002 0.0000 0.0047 -0.0065 -0.0003 -0.0004 0.0180
20 F :fyyz -0.0002 0.0000 0.0047 -0.0065 -0.0003 0.0004 0.0180
22 F :fxxz 0.0000 0.0012 0.0287 -0.0379 -0.0003 -0.0006 0.0388
23 F :fyyz 0.0000 0.0012 0.0287 -0.0379 -0.0003 0.0006 0.0388
24 F :fzzz 0.0000 0.0021 0.0768 -0.1104 -0.0553 0.0000 0.2775
25 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 0.0093 0.0006
26 F :g500 -0.0003 0.0008 0.0031 -0.0001 -0.0311 0.0000 0.0012
27 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 0.0076 -0.0189
28 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 -0.0093 0.0006
29 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 -0.0076 -0.0189
30 F :g500 -0.0000 0.0001 -0.0071 0.0128 -0.0074 -0.0000 -0.0403
Orbital 8 9 10 11 12
1 F :s -0.2179 -0.0751 0.0219 -0.0000 0.3898
2 F :s -1.2788 -0.3289 0.0420 -0.0000 0.8452
3 F :s 3.0592 0.4004 2.1740 -0.0000 -6.8561
4 F :s -1.7940 5.1299 -4.5121 0.0000 9.9917
5 F :s -13.8188 1.8990 -5.7527 0.0000 9.9723
6 F :pz 0.0636 -0.2108 -0.4081 -0.0000 -0.1533
7 F :pz -0.0139 5.8745 0.7994 -0.0000 0.1771
8 F :pz 0.8075 -26.5073 -1.4269 0.0000 -1.9089
9 F :pz 3.0948 -0.8151 2.0734 -0.0000 -1.7029
10 F :dxx 0.0828 0.0138 0.0177 0.0742 -0.1685
11 F :dyy 0.0828 0.0138 0.0177 -0.0742 -0.1685
12 F :dzz 0.0551 0.0705 -0.0577 -0.0000 -0.1791
13 F :dxx 0.2192 0.0920 0.0436 0.0064 -0.5095
14 F :dyy 0.2192 0.0920 0.0436 -0.0064 -0.5095
15 F :dzz 0.2887 -0.2978 0.6634 -0.0000 -0.5993
16 F :dxx 2.2525 0.4688 1.0069 -0.2303 -2.4019
17 F :dyy 2.2525 0.4688 1.0069 0.2303 -2.4019
18 F :dzz 1.2185 4.5277 -0.7898 -0.0000 -1.6270
19 F :fxxz 0.0000 0.0318 0.0479 0.0104 0.0151
20 F :fyyz 0.0000 0.0318 0.0479 -0.0104 0.0151
21 F :fzzz -0.0049 0.0458 0.0187 0.0000 0.0160
22 F :fxxz -0.0431 2.1120 0.4059 -0.1569 0.2057
23 F :fyyz -0.0431 2.1120 0.4059 0.1569 0.2057
24 F :fzzz 0.0765 1.9764 1.0360 -0.0000 0.0781
25 F :g500 0.0318 0.0026 0.0232 0.0478 -0.0650
26 F :g500 0.0637 0.0053 0.0463 0.0000 -0.1300
27 F :g500 0.0568 0.0127 0.0039 0.0412 -0.1353
28 F :g500 0.0318 0.0026 0.0232 -0.0478 -0.0650
29 F :g500 0.0568 0.0127 0.0039 -0.0412 -0.1353
30 F :g500 0.0150 0.0458 -0.0626 -0.0000 -0.0606
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186
2 F :px -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002
3 F :px 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755
4 F :px 0.0538 -1.8972 -1.3026 -0.2595 -0.0000 1.0655 -0.1451
5 F :dxz 0.0004 -0.0015 0.0043 0.0092 -0.0000 0.0610 0.1367
6 F :dxz 0.0012 -0.0072 0.0402 -0.0819 0.0000 0.0700 0.0567
7 F :dxz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866
8 F :fxxx 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233
9 F :fxyy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233
10 F :fxzz 0.0005 -0.0115 -0.0216 -0.0304 -0.0000 0.0568 -0.0596
11 F :fxxx 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761
12 F :fxyy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761
13 F :fxzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702
14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947
15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947
16 F :g500 0.0002 0.0004 -0.0037 0.0171 -0.0000 0.0230 0.0640
Orbital 8 9 10 11
1 F :px 0.0696 0.0000 0.1887 5.2645
2 F :px 0.5974 0.0000 0.0602 -2.4023
3 F :px -2.3698 -0.0000 -0.6189 -6.0544
4 F :px -0.1726 0.0000 -0.2101 -0.9379
5 F :dxz 0.0991 0.0000 -0.1091 -0.0141
6 F :dxz -0.0553 -0.0000 2.5992 -0.2698
7 F :dxz 1.4169 0.0000 0.6316 -0.1074
8 F :fxxx -0.0179 0.0104 0.0033 0.0408
9 F :fxyy -0.0179 -0.0311 0.0033 0.0408
10 F :fxzz 0.0512 -0.0000 -0.0648 0.0344
11 F :fxxx 0.3249 0.0052 0.0647 0.5887
12 F :fxyy 0.3249 -0.0156 0.0647 0.5887
13 F :fxzz -0.7914 0.0000 -0.2635 0.6679
14 F :g500 0.0523 -0.1478 -0.4554 0.0332
15 F :g500 0.0523 0.4434 -0.4554 0.0332
16 F :g500 0.0422 0.0000 -0.1185 0.0289
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186
2 F :py -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002
3 F :py 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755
4 F :py 0.0538 -1.8972 -1.3026 -0.2595 0.0000 1.0655 -0.1451
5 F :dyz 0.0004 -0.0015 0.0043 0.0092 0.0000 0.0610 0.1367
6 F :dyz 0.0012 -0.0072 0.0402 -0.0819 -0.0000 0.0700 0.0567
7 F :dyz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866
8 F :fxxy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233
9 F :fyyy 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233
10 F :fyzz 0.0005 -0.0115 -0.0216 -0.0304 0.0000 0.0568 -0.0596
11 F :fxxy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761
12 F :fyyy 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761
13 F :fyzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702
14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947
15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947
16 F :g500 0.0002 0.0004 -0.0037 0.0171 0.0000 0.0230 0.0640
Orbital 8 9 10 11
1 F :py 0.0696 0.0000 0.1887 5.2645
2 F :py 0.5974 0.0000 0.0602 -2.4023
3 F :py -2.3698 -0.0000 -0.6189 -6.0544
4 F :py -0.1726 0.0000 -0.2101 -0.9379
5 F :dyz 0.0991 0.0000 -0.1091 -0.0141
6 F :dyz -0.0553 -0.0000 2.5992 -0.2698
7 F :dyz 1.4169 -0.0000 0.6316 -0.1074
8 F :fxxy -0.0179 -0.0311 0.0033 0.0408
9 F :fyyy -0.0179 0.0104 0.0033 0.0408
10 F :fyzz 0.0512 0.0000 -0.0648 0.0344
11 F :fxxy 0.3249 -0.0156 0.0647 0.5887
12 F :fyyy 0.3249 0.0052 0.0647 0.5887
13 F :fyzz -0.7914 0.0000 -0.2635 0.6679
14 F :g500 0.0523 0.4434 -0.4554 0.0332
15 F :g500 0.0523 -0.1478 -0.4554 0.0332
16 F :g500 0.0422 0.0000 -0.1185 0.0289
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0038 -0.1484 0.0648 0.0000 -0.0150 -0.2076 -0.0042
2 F :dxy 0.0802 -0.0129 -0.0066 -0.0000 0.5900 4.0772 0.0528
3 F :dxy 0.8773 0.4606 -0.5323 -0.0000 0.1260 0.1356 -0.1754
4 F :fxyz 0.0009 -0.0208 -0.0672 0.0000 -0.2003 0.0399 -0.8214
5 F :fxyz 0.0013 0.3138 0.8967 -0.0000 -0.1343 0.0089 0.5891
6 F :g500 -0.0186 -0.0957 0.0419 -0.2047 -0.1556 -0.5023 0.0255
7 F :g500 -0.0186 -0.0957 0.0419 0.2047 -0.1556 -0.5023 0.0255
8 F :g500 -0.0153 -0.0824 0.0532 0.0000 0.4128 -0.6021 -0.1865
Orbital 8
1 F :dxy -3.7959
2 F :dxy 15.3463
3 F :dxy -0.4871
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6255
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Wed Jan 22 20:01:33 2020
Host name : nazare013.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 : -199.3137017992472977
Iter. 1: Coupled cluster CC2 energy : -199.3136672150404820
Iter. 2: Coupled cluster CC2 energy : -199.3172681089536695
Iter. 3: Coupled cluster CC2 energy : -199.3176167835132446
Iter. 4: Coupled cluster CC2 energy : -199.3175401535771414
Iter. 5: Coupled cluster CC2 energy : -199.3175395311278351
Iter. 6: Coupled cluster CC2 energy : -199.3175427037737677
Iter. 7: Coupled cluster CC2 energy : -199.3175426796439922
Iter. 8: Coupled cluster CC2 energy : -199.3175426775888184
CC2 energy converged to within 0.10D-07 is -199.317542677589
Final 2-norm of the CC vector function: 2.76192499D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6983060585
Total MP2 energy: -199.3137017992
Total CC2 energy: -199.3175426776
+--------------------------------------------+
! 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.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8535517567 23.2263247938
2 0.9032078195 24.5775349981
3 0.9662066094 26.2918192747
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.463990920921276
@@ 1 2 -198.414334858079314
@@ 1 3 -198.351336068185134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5802 %
Double Excitation Contribution : 3.4198 %
||T1||/||T2|| : 5.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.687444 |
| 7 7 | 1 1 | 183 | | -0.687444 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.038563 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.038563 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.040890 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.040890 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.045203 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.045203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6280 %
Double Excitation Contribution : 4.3720 %
||T1||/||T2|| : 4.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.657350 |
| 7 7 | 1 1 | 183 | | 0.657350 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.067102 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.050265 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.050265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5612 %
Double Excitation Contribution : 3.4388 %
||T1||/||T2|| : 5.2990
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 | | 0.928008 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.046263 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.046263 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.050775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.196531
Printed all double excitations greater than 0.037088
--------------------------
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.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8121043346 22.0984830685
2 0.8386731514 22.8214573494
3 0.9341452380 25.4193849788
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.505438342946320
@@ 1 2 -198.478869526184639
@@ 1 3 -198.383397439600202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9701 %
Double Excitation Contribution (+/-): 0.4630 % / 0.5669 %
||T1||/||T2|| : 9.8029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.657021 |
| 7 7 | 1 1 | 183 | | 0.657021 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.027667 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.020385 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.020385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7624 %
Double Excitation Contribution (+/-): 0.3991 % / 0.8385 %
||T1||/||T2|| : 8.9332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.686498 |
| 7 7 | 1 1 | 183 | | 0.686498 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.033114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7871 %
Double Excitation Contribution (+/-): 0.4216 % / 0.7913 %
||T1||/||T2|| : 9.0247
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 | | 0.954211 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.023626 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.024036 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.024036 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.029696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022027
*******************************************************************************
--------------------------
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 0.4224583043 11.4956752313
2 0.7075967797 19.2546878369
3 0.9169267818 24.9508469527
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.895084373279474
@@ 2 2 -198.609945897935859
@@ 2 3 -198.400615895761803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1472 %
Double Excitation Contribution : 2.8528 %
||T1||/||T2|| : 5.8356
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 | | 0.867686 |
| 5 6 | 2 1 | 112 | | 0.456978 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.056190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9585 %
Double Excitation Contribution : 4.0415 %
||T1||/||T2|| : 4.8727
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 | | -0.437531 |
| 5 6 | 2 1 | 112 | | 0.865729 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.055765 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.047909 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.041817 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.055953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7160 %
Double Excitation Contribution : 5.2840 %
||T1||/||T2|| : 4.2338
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 | | 0.959453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.053404 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.049088 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.056222 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.059874 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.091937 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.046787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045974
*******************************************************************************
--------------------------
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 0.3664831537 9.9725139031
2 0.6901674850 18.7804126023
3 0.8959787349 24.3808215987
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.951059523840200
@@ 2 2 -198.627375192633281
@@ 2 3 -198.421563942711913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0886 %
Double Excitation Contribution (+/-): 0.2729 % / 0.6385 %
||T1||/||T2|| : 10.4269
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 | | 0.846508 |
| 5 6 | 2 1 | 112 | | 0.512119 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.026676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5797 %
Double Excitation Contribution (+/-): 0.4677 % / 0.9526 %
||T1||/||T2|| : 8.3312
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 | | -0.491949 |
| 5 6 | 2 1 | 112 | | 0.843287 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.024308 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.024282 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1354 %
Double Excitation Contribution (+/-): 0.6459 % / 1.2187 %
||T1||/||T2|| : 7.2548
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 | | 0.955086 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.042416 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.029452 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.045531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027310
*******************************************************************************
--------------------------
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 0.4224583043 11.4956752313
2 0.7075967797 19.2546878369
3 0.9169267818 24.9508469527
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.895084373279474
@@ 3 2 -198.609945897935830
@@ 3 3 -198.400615895761803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1472 %
Double Excitation Contribution : 2.8528 %
||T1||/||T2|| : 5.8356
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 | | 0.867686 |
| 5 7 | 2 1 | 120 | | 0.456978 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.056190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9585 %
Double Excitation Contribution : 4.0415 %
||T1||/||T2|| : 4.8727
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 | | -0.437531 |
| 5 7 | 2 1 | 120 | | 0.865729 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.047909 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.055765 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.041817 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.055953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7160 %
Double Excitation Contribution : 5.2840 %
||T1||/||T2|| : 4.2338
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 | | 0.959453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.053404 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.049088 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.046787 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.056222 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.059874 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.091937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045974
*******************************************************************************
--------------------------
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 0.3664831537 9.9725139031
2 0.6901674850 18.7804126023
3 0.8959787349 24.3808215987
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.951059523840172
@@ 3 2 -198.627375192633252
@@ 3 3 -198.421563942711941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0886 %
Double Excitation Contribution (+/-): 0.2729 % / 0.6385 %
||T1||/||T2|| : 10.4269
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 | | 0.846508 |
| 5 7 | 2 1 | 120 | | 0.512119 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.026676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5797 %
Double Excitation Contribution (+/-): 0.4677 % / 0.9526 %
||T1||/||T2|| : 8.3312
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 | | -0.491949 |
| 5 7 | 2 1 | 120 | | 0.843287 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.024282 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.024308 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1354 %
Double Excitation Contribution (+/-): 0.6459 % / 1.2187 %
||T1||/||T2|| : 7.2548
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 | | 0.955086 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.042416 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.029452 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.045531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027310
*******************************************************************************
--------------------------
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. 71
Start vector guessed from diagonal
... selected element no. 86
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 0.8535518833 23.2263282390
2 0.8535856996 23.2272484269
3 1.0089356936 27.4545368029
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.463990794311854
@@ 4 2 -198.463956978028165
@@ 4 3 -198.308606983945623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1679 %
Double Excitation Contribution : 3.8321 %
||T1||/||T2|| : 5.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.685767 |
| 7 6 | 1 1 | 71 | | 0.686184 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.042293 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.039335 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.039312 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042270 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.045119 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.045092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196130
Printed all double excitations greater than 0.039152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3611 %
Double Excitation Contribution : 3.6389 %
||T1||/||T2|| : 5.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.685504 |
| 7 6 | 1 1 | 71 | | 0.685651 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.044913 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.044903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7064 %
Double Excitation Contribution : 5.2936 %
||T1||/||T2|| : 4.2297
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 | | 0.682202 |
| 3 2 | 1 1 | 25 | | 0.682254 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.066875 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.066870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194634
Printed all double excitations greater than 0.046016
*******************************************************************************
--------------------------
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. 71
Start vector guessed from diagonal
... selected element no. 86
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 0.8386732715 22.8214606166
2 0.8541082322 23.2414672624
3 1.0016743284 27.2569450023
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.478869406118378
@@ 4 2 -198.463434445420489
@@ 4 3 -198.315868349228168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7624 %
Double Excitation Contribution (+/-): 0.3991 % / 0.8385 %
||T1||/||T2|| : 8.9332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.686499 |
| 7 6 | 1 1 | 71 | | 0.686496 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005128 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004838 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006865 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004719 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005128 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006865 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004719 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004838 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004871 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004871 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.006863 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007591 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006559 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.006863 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.007590 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006559 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005130 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005585 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009788 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004823 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005608 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007923 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010606 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007707 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009143 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006036 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007000 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.017295 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008263 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.015784 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008811 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007696 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.015821 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.008880 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007627 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013017 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.014591 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008011 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007034 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007707 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009144 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.006036 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007000 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.015821 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007627 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.008880 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013017 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.014591 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.008011 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007035 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.017295 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008263 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.015784 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008811 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007696 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005130 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005585 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009788 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.007923 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.010606 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004823 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.005608 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.012971 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.012737 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.020661 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.021905 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005490 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006455 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.012391 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009030 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008100 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | -0.006725 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.008306 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004645 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.012391 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.009030 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008100 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.008306 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004645 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.010281 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007717 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006943 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | -0.006725 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | -0.005770 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.008561 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | -0.004590 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.006662 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007587 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.005770 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008561 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.004590 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006661 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.012971 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.012737 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.020660 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.021905 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005490 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006455 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007587 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.010281 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.007717 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.004450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6299 %
Double Excitation Contribution (+/-): 0.4347 % / 0.9354 %
||T1||/||T2|| : 8.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.693777 |
| 7 6 | 1 1 | 71 | | 0.693778 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005218 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004828 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.007094 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004828 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005218 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.007095 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004828 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004828 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.005372 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.005372 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.008358 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007982 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.007127 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.008358 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007982 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.007127 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005227 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005694 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009987 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004916 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.005716 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008105 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.010846 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007875 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009341 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006149 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007125 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.020274 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008501 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.016510 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009189 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007851 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.017277 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.009644 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007472 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013763 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.015100 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008247 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007104 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.007875 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.009341 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.006149 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007125 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.017277 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007472 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009644 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013763 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.015101 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.008247 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.007104 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.020274 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008501 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.016511 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.009188 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.007851 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.005226 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005694 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.009987 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.008105 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.010846 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004916 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.005716 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.013586 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.013388 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.021487 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.022740 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005629 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006620 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.013111 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009407 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008344 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006954 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.010202 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004802 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.013111 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.009407 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008344 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.010202 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004802 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.011014 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007885 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006874 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | -0.006954 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | 0.005965 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.008827 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | 0.004754 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.006883 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.007811 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.005965 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.008827 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.004754 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006883 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.013586 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.013388 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.021487 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022740 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.005629 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006620 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007811 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.011014 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007885 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.006874 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005611 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.005611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.004682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0072 %
Double Excitation Contribution (+/-): 0.6904 % / 1.3024 %
||T1||/||T2|| : 7.0129
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 | | 0.686434 |
| 3 2 | 1 1 | 25 | | 0.686615 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.031600 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.031588 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.034023 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.034011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028233
*******************************************************************************
--------------------------
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.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7030050792 19.1297413129
2 0.7085984965 19.2819459399
3 0.8516574124 23.1747770653
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.614537598343702
@@ 5 2 -198.608944181052522
@@ 5 3 -198.465885265145346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2550 %
Double Excitation Contribution : 3.7450 %
||T1||/||T2|| : 5.0697
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 | | 0.691484 |
| 3 7 | 1 1 | 184 | | -0.691484 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.046231 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.046231 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060992 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.060992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9935 %
Double Excitation Contribution : 4.0065 %
||T1||/||T2|| : 4.8948
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 | | 0.636255 |
| 3 7 | 1 1 | 184 | | 0.636255 |
| 5 1 | 1 3 | 57 | | 0.315726 |
| 5 1 | 2 3 | 58 | | 0.207479 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.049064 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.049064 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056756 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.046234 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.046234 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5117 %
Double Excitation Contribution : 3.4883 %
||T1||/||T2|| : 5.2599
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 | | -0.244092 |
| 3 7 | 1 1 | 184 | | -0.244092 |
| 5 1 | 1 3 | 57 | | 0.890352 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.072783 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.038830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037354
*******************************************************************************
--------------------------
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.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6691025677 18.2072070449
2 0.6827960926 18.5798268134
3 0.6912531850 18.8099560040
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.648440109912315
@@ 5 2 -198.634746584967132
@@ 5 3 -198.626289492564808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8934 %
Double Excitation Contribution (+/-): 0.4170 % / 0.6896 %
||T1||/||T2|| : 9.4536
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 | | 0.654985 |
| 3 7 | 1 1 | 184 | | 0.654985 |
| 5 1 | 1 3 | 57 | | -0.239262 |
| 5 1 | 2 3 | 58 | | -0.221016 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.023069 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.023069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2937 %
Double Excitation Contribution (+/-): 0.2434 % / 0.4628 %
||T1||/||T2|| : 11.8568
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 | | 0.231763 |
| 3 7 | 1 1 | 184 | | 0.231763 |
| 5 1 | 1 3 | 57 | | 0.787342 |
| 5 1 | 2 3 | 58 | | 0.503006 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.005557 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.005842 |
| 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.005130 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.004689 |
| 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.005130 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.004689 |
| 5 1 1 1 | 27 3 1 2 | 27 30 | (-) 5769 | -0.004091 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004968 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.003618 |
| 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.003618 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.007260 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | 0.004332 |
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.008739 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.008739 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.011267 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | -0.004700 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.006968 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.006451 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003808 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003808 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.014261 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.007539 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.004140 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.005216 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.004206 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.013305 |
| 6 1 2 1 | 2 3 1 3 | 86 57 | (+) 11174 | -0.003430 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | -0.004375 |
| 6 1 2 1 | 3 4 1 3 | 87 58 | (+) 11373 | -0.004128 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007123 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.007372 |
| 7 1 3 1 | 13 3 1 2 | 112 30 | (-) 5854 | -0.003457 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.007718 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (+) 11201 | -0.003822 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004011 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.009689 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006654 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (+) 11988 | -0.003547 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003985 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | -0.003994 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.007718 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (+) 11216 | -0.003822 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004011 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.009689 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006654 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (+) 12003 | -0.003547 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003985 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | -0.003994 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | 0.004484 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007263 |
| 3 1 7 1 | 14 3 1 3 | 197 57 | (-) 11285 | -0.003575 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | 0.004505 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | 0.004505 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.007629 |
| 3 5 7 5 | 15 2 1 2 | 198 141 | (-) 27918 | -0.004318 |
| 3 5 7 5 | 11 5 1 2 | 194 144 | (-) 28508 | 0.003445 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.004142 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.005356 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004589 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003479 |
| 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.003453 |
| 1 6 5 6 | 27 3 2 1 | 168 170 | (-) 33630 | -0.004841 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004385 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.004329 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.010681 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.005879 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.006262 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004589 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003479 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.007249 |
| 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.003453 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004385 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.004329 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.010681 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.005879 |
| 1 7 5 7 | 12 3 2 1 | 153 185 | (-) 36585 | -0.004841 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.005356 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.006262 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.012931 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005055 |
| 2 1 5 2 | 15 1 1 1 | 96 46 | (+) 45672 | -0.004318 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.006899 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.007116 |
| 2 6 5 5 | 15 4 2 2 | 111 99 | (+) 53425 | 0.003410 |
| 1 6 6 5 | 1 3 1 2 | 112 98 | (+) 53280 | -0.003935 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.012931 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005055 |
| 3 1 5 3 | 15 1 1 1 | 96 54 | (+) 68156 | -0.004318 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.006899 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.007116 |
| 4 7 6 5 | 8 4 1 2 | 119 99 | (+) 74749 | 0.003410 |
| 1 7 7 5 | 1 3 1 2 | 120 98 | (+) 74604 | -0.003935 |
| 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | 0.007249 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.004142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7089 %
Double Excitation Contribution (+/-): 0.4295 % / 0.8616 %
||T1||/||T2|| : 8.7439
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 | | -0.698592 |
| 3 7 | 1 1 | 184 | | 0.698592 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.023043 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.023043 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.024803 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.024803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022725
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6041773105 16.4405009272
2 0.7240926291 19.7035627349
3 0.7837912880 21.3280458786
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.713365367079177
@@ 6 2 -198.593450048455850
@@ 6 3 -198.533751389574860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1073 %
Double Excitation Contribution : 3.8927 %
||T1||/||T2|| : 4.9688
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 | | 0.966175 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.063744 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.046436 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.044734 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.046663 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.040652 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.054787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8965 %
Double Excitation Contribution : 4.1035 %
||T1||/||T2|| : 4.8342
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 | | 0.859756 |
| 5 2 | 2 1 | 47 | | 0.439727 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.076411 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.047315 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.047456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1060 %
Double Excitation Contribution : 3.8940 %
||T1||/||T2|| : 4.9680
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 | | 0.954590 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.062816 |
| 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | -0.039501 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.056434 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.047960 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.046587 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.041014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039466
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5914828498 16.0950670805
2 0.6770920748 18.4246125924
3 0.7796055129 21.2141451432
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.726059827753886
@@ 6 2 -198.640450602807931
@@ 6 3 -198.537937164709149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.4519 % / 0.8778 %
||T1||/||T2|| : 8.6143
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 | | 0.978548 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031793 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029770 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.024447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8258 %
Double Excitation Contribution (+/-): 0.3234 % / 0.8508 %
||T1||/||T2|| : 9.1742
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 | | 0.845365 |
| 5 2 | 2 1 | 47 | | 0.506908 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.035961 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.021835 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.023183 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.021850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5945 %
Double Excitation Contribution (+/-): 0.4703 % / 0.9352 %
||T1||/||T2|| : 8.3756
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 | | 0.975869 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.031553 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.029796 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.027229 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.024378 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.023803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023710
*******************************************************************************
--------------------------
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.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6041773105 16.4405009272
2 0.7240926291 19.7035627349
3 0.7837912880 21.3280458786
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.713365367079149
@@ 7 2 -198.593450048455850
@@ 7 3 -198.533751389574832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1073 %
Double Excitation Contribution : 3.8927 %
||T1||/||T2|| : 4.9688
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 | | 0.966175 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.063744 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.046436 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.040652 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.046663 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.044734 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.054787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8965 %
Double Excitation Contribution : 4.1035 %
||T1||/||T2|| : 4.8342
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 | | 0.859756 |
| 5 3 | 2 1 | 55 | | 0.439727 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.076411 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.047315 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.047456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1060 %
Double Excitation Contribution : 3.8940 %
||T1||/||T2|| : 4.9680
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 | | 0.954590 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.062816 |
| 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | -0.039501 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.047960 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.056434 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.041014 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.046587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039466
*******************************************************************************
--------------------------
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.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5914828498 16.0950670805
2 0.6770920748 18.4246125924
3 0.7796055129 21.2141451432
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.726059827753858
@@ 7 2 -198.640450602807960
@@ 7 3 -198.537937164709120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution (+/-): 0.4519 % / 0.8778 %
||T1||/||T2|| : 8.6143
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 | | 0.978548 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031793 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029770 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.024447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8258 %
Double Excitation Contribution (+/-): 0.3234 % / 0.8508 %
||T1||/||T2|| : 9.1742
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 | | 0.845365 |
| 5 3 | 2 1 | 55 | | 0.506908 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.035961 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.021835 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.023183 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.021850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5945 %
Double Excitation Contribution (+/-): 0.4703 % / 0.9352 %
||T1||/||T2|| : 8.3756
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 | | 0.975869 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.031553 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.029796 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.024378 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.027229 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.023803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023710
*******************************************************************************
--------------------------
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. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7030051861 19.1297442218
2 0.7056957467 19.2029580979
3 1.1599269575 31.5632180954
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.614537491443087
@@ 8 2 -198.611846930922610
@@ 8 3 -198.157615720111608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2550 %
Double Excitation Contribution : 3.7450 %
||T1||/||T2|| : 5.0698
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 | | 0.691490 |
| 3 6 | 1 1 | 71 | | 0.691477 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046231 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.046232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3781 %
Double Excitation Contribution : 3.6219 %
||T1||/||T2|| : 5.1585
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 | | 0.691737 |
| 3 6 | 1 1 | 71 | | -0.691724 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046254 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.046255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196345
Printed all double excitations greater than 0.038063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6583 %
Double Excitation Contribution : 5.3417 %
||T1||/||T2|| : 4.2096
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 | | 0.686043 |
| 7 2 | 1 1 | 25 | | 0.686060 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.066341 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.066338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046224
*******************************************************************************
--------------------------
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. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6912538810 18.8099749421
2 0.7063108048 19.2196946808
3 1.1528958820 31.3718928000
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.626288796604996
@@ 8 2 -198.611231872796992
@@ 8 3 -198.164646795558980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7090 %
Double Excitation Contribution (+/-): 0.4295 % / 0.8616 %
||T1||/||T2|| : 8.7439
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 | | 0.698574 |
| 3 6 | 1 1 | 71 | | 0.698610 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.023044 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.023043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6190 %
Double Excitation Contribution (+/-): 0.4551 % / 0.9258 %
||T1||/||T2|| : 8.4506
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 | | 0.699767 |
| 3 6 | 1 1 | 71 | | -0.699736 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.009035 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.009035 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.007072 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.007072 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.014000 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006124 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005771 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.006124 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005772 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.014000 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006725 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006726 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | -0.005438 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.006159 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.005439 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.006160 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023406 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.023405 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004819 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.006446 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007834 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.009535 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.009535 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.007833 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004819 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007960 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007960 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.013646 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.010777 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.016152 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.008415 |
| 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004856 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006915 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006944 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.008381 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.008452 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008278 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009645 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009645 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.008381 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008452 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.010777 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.006914 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006944 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.013646 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008566 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008566 |
| 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | -0.006135 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.014145 |
| 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | -0.004907 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.022167 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005722 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005253 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004880 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007272 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004880 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004955 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.004932 |
| 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.006135 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.014145 |
| 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.004907 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.022167 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005722 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005253 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.007272 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004880 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004880 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004955 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.006446 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005393 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008118 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.005587 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007303 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.010319 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007329 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007601 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.005192 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006143 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.018025 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.007721 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017231 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008278 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007838 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.016149 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.016612 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008415 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006661 |
| 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004856 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009182 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.014362 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007270 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007329 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007601 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005192 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006144 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.016615 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006661 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009182 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.014362 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007270 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.018029 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007721 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.017231 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007838 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005393 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008118 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007304 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.010320 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.005587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.004701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0073 %
Double Excitation Contribution (+/-): 0.6804 % / 1.3122 %
||T1||/||T2|| : 7.0131
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 | | 0.696993 |
| 7 2 | 1 1 | 25 | | 0.696880 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.031050 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.033588 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.031055 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.033593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028232
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 : -199.3175426775888184
Iter. 1: Coupled cluster CCSD energy : -199.3105203069124798
Iter. 2: Coupled cluster CCSD energy : -199.3165754100957656
Iter. 3: Coupled cluster CCSD energy : -199.3172873504193205
Iter. 4: Coupled cluster CCSD energy : -199.3172873468704438
CCSD energy converged to within 0.10D-07 is -199.317287346870
Final 2-norm of the CC vector function: 1.72688787D-03
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6983060585
Total RSTAR energy: -199.3175426776
Total CCSD energy: -199.3172873469
+--------------------------------------------+
! 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 0.8597863680 23.3959771974
2 0.9155419792 24.9131645559
3 0.9709618902 26.4212170480
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.457500978895752
@@ 1 2 -198.401745367687681
@@ 1 3 -198.346325456652067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3738 %
Double Excitation Contribution : 3.6262 %
||T1||/||T2|| : 5.1553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.682402 |
| 7 7 | 1 1 | 183 | | -0.682402 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.040385 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.040385 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.040762 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.040762 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.042627 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.042627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1552 %
Double Excitation Contribution : 4.8448 %
||T1||/||T2|| : 4.4318
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 | | 0.267931 |
| 6 6 | 1 1 | 168 | | 0.643964 |
| 7 7 | 1 1 | 183 | | 0.643964 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.057381 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.053806 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.053806 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.046201 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.046201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4678 %
Double Excitation Contribution : 3.5322 %
||T1||/||T2|| : 5.2260
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 | | 0.911127 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.041774 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.041774 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.053034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037588
--------------------------
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 0.8157219861 22.1969243719
2 0.8447979822 22.9881224739
3 0.9368268892 25.4923564216
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.501565360785975
@@ 1 2 -198.472489364653910
@@ 1 3 -198.380460457621751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0949 %
Double Excitation Contribution (+/-): 0.3903 % / 0.5148 %
||T1||/||T2|| : 10.4635
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 | | -0.212524 |
| 3 3 | 1 1 | 97 | | -0.212524 |
| 6 6 | 1 1 | 168 | | 0.647611 |
| 7 7 | 1 1 | 183 | | 0.647611 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.025036 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.019660 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.019660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9230 %
Double Excitation Contribution (+/-): 0.2879 % / 0.7892 %
||T1||/||T2|| : 9.5838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.680749 |
| 7 7 | 1 1 | 183 | | 0.680749 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.031390 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | 0.020955 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.020955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8755 %
Double Excitation Contribution (+/-): 0.3147 % / 0.8098 %
||T1||/||T2|| : 9.3771
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 | | 0.952501 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.022152 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.022152 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.030567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021208
*******************************************************************************
--------------------------
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 0.4233769558 11.5206730110
2 0.7158221276 19.4785109393
3 0.9262326512 25.2040725386
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.893910391029465
@@ 2 2 -198.601465219299172
@@ 2 3 -198.391054695709130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7964 %
Double Excitation Contribution : 3.2036 %
||T1||/||T2|| : 5.4968
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 | | 0.857729 |
| 5 6 | 2 1 | 112 | | 0.471148 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.040542 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.059044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9925 %
Double Excitation Contribution : 4.0075 %
||T1||/||T2|| : 4.8942
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 | | -0.456429 |
| 5 6 | 2 1 | 112 | | 0.853171 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.043078 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.059201 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.046488 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.060159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195952
Printed all double excitations greater than 0.040037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5008 %
Double Excitation Contribution : 5.4992 %
||T1||/||T2|| : 4.1454
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 | | 0.953923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.049953 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.047865 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.075083 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.103375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046901
*******************************************************************************
--------------------------
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 0.3649561787 9.9309627992
2 0.6973248850 18.9751753639
3 0.9033948479 24.5826242987
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.952331168140716
@@ 2 2 -198.619962461907193
@@ 2 3 -198.413892498999871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0267 %
Double Excitation Contribution (+/-): 0.2243 % / 0.7490 %
||T1||/||T2|| : 10.0870
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 | | 0.837410 |
| 5 6 | 2 1 | 112 | | 0.525665 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.028030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7060 %
Double Excitation Contribution (+/-): 0.3473 % / 0.9467 %
||T1||/||T2|| : 8.7338
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 | | -0.508552 |
| 5 6 | 2 1 | 112 | | 0.828827 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.024302 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.027305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1838 %
Double Excitation Contribution (+/-): 0.5135 % / 1.3027 %
||T1||/||T2|| : 7.3526
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 | | 0.945418 |
| 1 2 | 2 1 | 47 | | -0.202038 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.038575 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.037649 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.052204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026953
*******************************************************************************
--------------------------
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 0.4233769558 11.5206730110
2 0.7158221276 19.4785109393
3 0.9262326512 25.2040725386
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.893910391029465
@@ 3 2 -198.601465219299200
@@ 3 3 -198.391054695709130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7964 %
Double Excitation Contribution : 3.2036 %
||T1||/||T2|| : 5.4968
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 | | 0.857729 |
| 5 7 | 2 1 | 120 | | 0.471148 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.040542 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.059044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9925 %
Double Excitation Contribution : 4.0075 %
||T1||/||T2|| : 4.8942
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 | | -0.456429 |
| 5 7 | 2 1 | 120 | | 0.853171 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.043078 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.046488 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.059201 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.060159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195952
Printed all double excitations greater than 0.040037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5008 %
Double Excitation Contribution : 5.4992 %
||T1||/||T2|| : 4.1454
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 | | 0.953923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.049953 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.047865 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.075083 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.103375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046901
*******************************************************************************
--------------------------
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 0.3649561787 9.9309627992
2 0.6973248850 18.9751753639
3 0.9033948479 24.5826242987
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.952331168140745
@@ 3 2 -198.619962461907193
@@ 3 3 -198.413892498999871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0267 %
Double Excitation Contribution (+/-): 0.2243 % / 0.7490 %
||T1||/||T2|| : 10.0870
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 | | 0.837410 |
| 5 7 | 2 1 | 120 | | 0.525665 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.028030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7060 %
Double Excitation Contribution (+/-): 0.3473 % / 0.9467 %
||T1||/||T2|| : 8.7338
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 | | -0.508552 |
| 5 7 | 2 1 | 120 | | 0.828827 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.024302 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.027305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1838 %
Double Excitation Contribution (+/-): 0.5135 % / 1.3027 %
||T1||/||T2|| : 7.3526
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 | | 0.945418 |
| 1 3 | 2 1 | 55 | | -0.202038 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.038575 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.037649 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.052204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026953
*******************************************************************************
--------------------------
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 0.8597866118 23.3959838316
2 0.8610419789 23.4301441092
3 1.0176713254 27.6922454363
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.457500735093646
@@ 4 2 -198.456245367955887
@@ 4 3 -198.299616021420690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8996 %
Double Excitation Contribution : 4.1004 %
||T1||/||T2|| : 4.8361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.680721 |
| 7 6 | 1 1 | 71 | | 0.680722 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.042562 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.042562 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.042522 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.042522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5726 %
Double Excitation Contribution : 3.4274 %
||T1||/||T2|| : 5.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.681526 |
| 7 6 | 1 1 | 71 | | 0.681522 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.042409 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.042410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4576 %
Double Excitation Contribution : 8.5424 %
||T1||/||T2|| : 3.2721
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 | | 0.667789 |
| 3 2 | 1 1 | 25 | | 0.667578 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.118277 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.081077 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.081077 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.072280 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.072306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.191267
Printed all double excitations greater than 0.058455
*******************************************************************************
--------------------------
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 0.8447942382 22.9880205932
2 0.8600529414 23.4032310306
3 1.0124148159 27.5492085359
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.472493108699325
@@ 4 2 -198.457234405424401
@@ 4 3 -198.304872530950007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9230 %
Double Excitation Contribution (+/-): 0.2878 % / 0.7892 %
||T1||/||T2|| : 9.5837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.680748 |
| 7 6 | 1 1 | 71 | | 0.680747 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.020957 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.020957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6540 %
Double Excitation Contribution (+/-): 0.3075 % / 1.0385 %
||T1||/||T2|| : 8.5611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.689107 |
| 7 6 | 1 1 | 71 | | 0.689107 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005458 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004715 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.004755 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004715 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005458 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004755 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004715 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004715 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005159 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | 0.005160 |
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.021271 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.021572 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.021572 |
| 8 5 6 6 | 2 10 1 1 | 112 120 | (-) 17486 | -0.012335 |
| 8 5 6 6 | 3 10 1 1 | 113 120 | (-) 17487 | -0.005727 |
| 8 5 6 6 | 2 11 1 1 | 112 121 | (-) 17632 | -0.005727 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006176 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.005182 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.006176 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.005182 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005596 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005145 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.011027 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006281 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007212 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011055 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006328 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008134 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005024 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.006635 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.020287 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008908 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.004847 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.016149 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007968 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008177 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.015682 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007805 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007292 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.010691 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.013891 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006695 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006777 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.006328 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.008134 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005024 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.006635 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.015682 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007292 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.007805 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.010691 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.013891 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.006695 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.006777 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.020287 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008908 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.004847 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.016149 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.007968 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.008177 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.005596 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005145 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.011027 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.007212 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.011055 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006281 |
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.005004 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.012163 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.013080 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018066 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.021536 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.004831 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006602 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.010890 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007958 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008060 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.007843 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.010890 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.007958 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008060 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.007843 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.007752 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006074 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005683 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.007383 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.006196 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.006135 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007383 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006196 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.012163 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.013080 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.018066 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.021536 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.004831 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006602 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006135 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.007753 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.006074 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.005683 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005741 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.005741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.004641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1051 %
Double Excitation Contribution (+/-): 0.5610 % / 1.3339 %
||T1||/||T2|| : 7.1954
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 | | 0.680148 |
| 3 2 | 1 1 | 25 | | 0.680228 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.029553 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.029549 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.028297 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.038516 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.028294 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.038512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027531
*******************************************************************************
--------------------------
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 0.7100668548 19.3219020020
2 0.7191817201 19.5699301021
3 0.8557335537 23.2856945117
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.607220492024624
@@ 5 2 -198.598105626780836
@@ 5 3 -198.461553793147175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3872 %
Double Excitation Contribution : 3.6128 %
||T1||/||T2|| : 5.1652
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 | | 0.691260 |
| 3 7 | 1 1 | 184 | | -0.691260 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.044530 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.044530 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.056272 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.040903 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.056272 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.040903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2213 %
Double Excitation Contribution : 3.7787 %
||T1||/||T2|| : 5.0462
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 | | 0.627592 |
| 3 7 | 1 1 | 184 | | 0.627592 |
| 5 1 | 1 3 | 57 | | 0.341739 |
| 5 1 | 2 3 | 58 | | 0.221505 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.045048 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.045048 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.050204 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.050204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2106 %
Double Excitation Contribution : 3.7894 %
||T1||/||T2|| : 5.0388
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 | | -0.271267 |
| 3 7 | 1 1 | 184 | | -0.271267 |
| 5 1 | 1 3 | 57 | | 0.871379 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.077160 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.044693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038933
*******************************************************************************
--------------------------
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 0.6689840887 18.2039830684
2 0.6797751411 18.4976225406
3 0.6974815622 18.9794387690
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.648303258153163
@@ 5 2 -198.637512205778080
@@ 5 3 -198.619805784646644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1274 %
Double Excitation Contribution (+/-): 0.2311 % / 0.6415 %
||T1||/||T2|| : 10.6582
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 | | 0.471482 |
| 3 7 | 1 1 | 184 | | 0.471482 |
| 5 1 | 1 3 | 57 | | -0.572789 |
| 5 1 | 2 3 | 58 | | -0.441741 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.019931 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.019931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0859 %
Double Excitation Contribution (+/-): 0.3085 % / 0.6056 %
||T1||/||T2|| : 10.4115
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 | | 0.526107 |
| 3 7 | 1 1 | 184 | | 0.526107 |
| 5 1 | 1 3 | 57 | | 0.555999 |
| 5 1 | 2 3 | 58 | | 0.329861 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.003831 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | -0.004764 |
| 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.007333 |
| 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.007333 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.004277 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.006330 |
| 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.006330 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.005250 |
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.013090 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.013090 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.007536 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004716 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.003878 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.011783 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.011783 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.011717 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.006542 |
| 5 1 1 1 | 27 5 3 3 | 83 59 | (-) 11567 | -0.004005 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.004335 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003956 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.008626 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004543 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.005746 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.006696 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.008982 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | -0.006263 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.006696 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.008982 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | -0.006263 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.007797 |
| 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | 0.003892 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | 0.004463 |
| 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | 0.003892 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004853 |
| 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.003866 |
| 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | 0.006858 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.009716 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.010339 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | 0.005234 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.005955 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.007017 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.006043 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | 0.003829 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | 0.004918 |
| 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.005939 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.004845 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.006321 |
| 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.006925 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.003842 |
| 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.004459 |
| 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.005281 |
| 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.005336 |
| 2 6 6 6 | 3 1 1 1 | 171 168 | (-) 33237 | -0.004434 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.008297 |
| 2 6 6 6 | 2 2 1 1 | 170 169 | (-) 33434 | 0.004900 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.013075 |
| 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.003866 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.005955 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.007017 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.006043 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.003829 |
| 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | 0.006858 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.013045 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.003842 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.004727 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.004459 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.004654 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.005281 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.005336 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | 0.004918 |
| 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.005939 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.004845 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.006321 |
| 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.006925 |
| 1 7 5 7 | 15 1 2 1 | 156 183 | (-) 36192 | -0.004434 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.008297 |
| 1 7 5 7 | 14 2 2 1 | 155 184 | (-) 36389 | 0.004900 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.010339 |
| 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | 0.005234 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.013075 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | 0.004578 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.004781 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.006933 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.004979 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.018630 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.006388 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005992 |
| 2 1 5 2 | 15 2 2 1 | 111 47 | (-) 45833 | 0.003836 |
| 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.004667 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.006634 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.005177 |
| 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | 0.003836 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.003842 |
| 1 5 6 6 | 1 2 1 1 | 112 112 | (-) 55324 | -0.004047 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | 0.004578 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.004781 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.006933 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.004979 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.018630 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.006388 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005992 |
| 4 1 6 3 | 8 2 1 1 | 119 55 | (-) 68325 | 0.003836 |
| 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.004667 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.006634 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.005177 |
| 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | 0.003836 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.003842 |
| 1 5 7 7 | 1 2 1 1 | 120 120 | (-) 77816 | -0.004047 |
| 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | -0.004463 |
| 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | 0.013045 |
| 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.004654 |
| 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.004727 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.009716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.003824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.3191 % / 0.8325 %
||T1||/||T2|| : 9.2646
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 | | -0.698161 |
| 3 7 | 1 1 | 184 | | 0.698161 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022561 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.022561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021463
*******************************************************************************
--------------------------
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 0.6118013013 16.6479602709
2 0.7177549509 19.5311057379
3 0.7921193127 21.5546629575
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.705486045530307
@@ 6 2 -198.599532395955947
@@ 6 3 -198.525168034187573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1952 %
Double Excitation Contribution : 3.8048 %
||T1||/||T2|| : 5.0282
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 | | 0.964887 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.061451 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.041878 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.041962 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.044540 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.056549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8718 %
Double Excitation Contribution : 6.1282 %
||T1||/||T2|| : 3.9138
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 | | 0.836950 |
| 5 2 | 2 1 | 47 | | 0.459194 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.094087 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.062237 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.074382 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.061942 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.063226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.193775
Printed all double excitations greater than 0.049510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2788 %
Double Excitation Contribution : 3.7212 %
||T1||/||T2|| : 5.0865
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 | | 0.953354 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.059573 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.056176 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.044098 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.043901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038581
*******************************************************************************
--------------------------
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 0.5979066828 16.2698684679
2 0.6735537446 18.3283297310
3 0.7864057079 21.3991878617
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.719380664050561
@@ 6 2 -198.643733602247124
@@ 6 3 -198.530881639004065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8031 %
Double Excitation Contribution (+/-): 0.3412 % / 0.8558 %
||T1||/||T2|| : 9.0855
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 | | 0.976484 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.031081 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.025590 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.023891 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.024619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.2502 % / 1.1626 %
||T1||/||T2|| : 8.3534
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 | | 0.830614 |
| 5 2 | 2 1 | 47 | | 0.525102 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.043452 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.029309 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.027098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7315 %
Double Excitation Contribution (+/-): 0.3515 % / 0.9170 %
||T1||/||T2|| : 8.8222
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 | | 0.973485 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.029947 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.025544 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.026715 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.022653 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.023894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022526
*******************************************************************************
--------------------------
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 0.6118013013 16.6479602709
2 0.7177549509 19.5311057379
3 0.7921193127 21.5546629575
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.705486045530336
@@ 7 2 -198.599532395955947
@@ 7 3 -198.525168034187573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1952 %
Double Excitation Contribution : 3.8048 %
||T1||/||T2|| : 5.0282
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 | | 0.964887 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.061451 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.041878 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.044540 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.041962 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.056549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8718 %
Double Excitation Contribution : 6.1282 %
||T1||/||T2|| : 3.9138
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 | | 0.836950 |
| 5 3 | 2 1 | 55 | | 0.459194 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.094087 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.062237 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.074382 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.061942 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.063226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.193775
Printed all double excitations greater than 0.049510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2788 %
Double Excitation Contribution : 3.7212 %
||T1||/||T2|| : 5.0865
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 | | 0.953354 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.059573 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.044098 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.056176 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.043901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038581
*******************************************************************************
--------------------------
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 0.5979066828 16.2698684679
2 0.6735537446 18.3283297310
3 0.7864057079 21.3991878617
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.719380664050561
@@ 7 2 -198.643733602247153
@@ 7 3 -198.530881639004065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8031 %
Double Excitation Contribution (+/-): 0.3412 % / 0.8558 %
||T1||/||T2|| : 9.0855
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 | | 0.976484 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.031081 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.025590 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.023891 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.024619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.2502 % / 1.1626 %
||T1||/||T2|| : 8.3534
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 | | 0.830614 |
| 5 3 | 2 1 | 55 | | 0.525102 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.043452 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.029309 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.027098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7315 %
Double Excitation Contribution (+/-): 0.3515 % / 0.9170 %
||T1||/||T2|| : 8.8222
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 | | 0.973485 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.029947 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.025544 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.022653 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.026715 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.023894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022526
*******************************************************************************
--------------------------
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 0.7100667367 19.3218987881
2 0.7128808466 19.3984746125
3 1.1705875561 31.8533077415
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.607220610130781
@@ 8 2 -198.604406500278373
@@ 8 3 -198.146699790733038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3871 %
Double Excitation Contribution : 3.6129 %
||T1||/||T2|| : 5.1651
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 | | 0.691259 |
| 3 6 | 1 1 | 71 | | 0.691259 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.044531 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5192 %
Double Excitation Contribution : 3.4808 %
||T1||/||T2|| : 5.2658
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 | | 0.691535 |
| 3 6 | 1 1 | 71 | | -0.691535 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.044523 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.044523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4614 %
Double Excitation Contribution : 5.5386 %
||T1||/||T2|| : 4.1298
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 | | 0.684605 |
| 7 2 | 1 1 | 25 | | 0.684617 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.073318 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.073316 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.052074 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.052073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194382
Printed all double excitations greater than 0.047069
*******************************************************************************
--------------------------
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 0.6974783350 18.9793509507
2 0.7133043181 19.4099978575
3 1.1613718680 31.6025361118
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.619809011912707
@@ 8 2 -198.603983028805317
@@ 8 3 -198.155915478832497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.3191 % / 0.8327 %
||T1||/||T2|| : 9.2640
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 | | 0.698162 |
| 3 6 | 1 1 | 71 | | 0.698162 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.022565 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7760 %
Double Excitation Contribution (+/-): 0.3391 % / 0.8849 %
||T1||/||T2|| : 8.9833
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 | | 0.699527 |
| 3 6 | 1 1 | 71 | | -0.699527 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.022616 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.022616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2875 %
Double Excitation Contribution (+/-): 0.5263 % / 2.1862 %
||T1||/||T2|| : 5.9888
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 | | 0.693595 |
| 7 2 | 1 1 | 25 | | 0.693589 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.037021 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.037021 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.043456 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.043456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032939
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 : -199.3172873468704438
Iter. 1: Coupled cluster CC3 energy : -199.3333354470148606
Iter. 2: Coupled cluster CC3 energy : -199.3328298678558212
Iter. 3: Coupled cluster CC3 energy : -199.3331552458514295
Iter. 4: Coupled cluster CC3 energy : -199.3331921569238716
Iter. 5: Coupled cluster CC3 energy : -199.3331773260602802
Iter. 6: Coupled cluster CC3 energy : -199.3331793003430334
Iter. 7: Coupled cluster CC3 energy : -199.3331789985475950
Iter. 8: Coupled cluster CC3 energy : -199.3331788785681908
Iter. 9: Coupled cluster CC3 energy : -199.3331788703178802
CC3 energy converged to within 0.10D-07 is -199.333178870318
Final 2-norm of the CC vector function: 7.61697320D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6983060585
Total RSTAR energy: -199.3172873469
Total CC3 energy: -199.3331788703
+--------------------------------------------+
! 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= 0.970962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8487741248 23.0963188176
2 0.8749460405 23.8084928705
3 0.8775508402 23.8793730778
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.484404745511711
@@ 1 2 -198.458232829836362
@@ 1 3 -198.455628030068567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9686 %
Double Excitation Contribution : 43.0314 %
||T1||/||T2|| : 1.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.526862 |
| 7 7 | 1 1 | 183 | | -0.526862 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.262895 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.336027 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.262895 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.336027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.150955
Printed all double excitations greater than 0.131197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8025 %
Double Excitation Contribution : 44.1975 %
||T1||/||T2|| : 1.1236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.515079 |
| 7 7 | 1 1 | 183 | | -0.515079 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.285276 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.326157 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.285276 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.326157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.149402
Printed all double excitations greater than 0.132962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0470 %
Double Excitation Contribution : 79.9530 %
||T1||/||T2|| : 0.5007
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 | | -0.153912 |
| 6 6 | 1 1 | 168 | | -0.278970 |
| 7 7 | 1 1 | 183 | | -0.278970 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.369316 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.457258 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.369316 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.457258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.089548
Printed all double excitations greater than 0.178833
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= 0.877551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850141 23.133507
2 0.876645 23.854727
3 0.879940 23.944391
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= 0.879940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850113 23.132750
2 0.876603 23.853570
3 0.879891 23.943065
Converged root to diff. 0.000049 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.453287377738349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4586 %
Double Excitation Contribution : 37.5414 %
||T1||/||T2|| : 1.2899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.551450 |
| 7 7 | 1 1 | 183 | | -0.551450 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.242016 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.312503 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.242016 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.312503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.158061
Printed all double excitations greater than 0.122542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.1317 %
Double Excitation Contribution : 49.8683 %
||T1||/||T2|| : 1.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.487589 |
| 7 7 | 1 1 | 183 | | -0.487589 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.302876 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.349867 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.302876 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.349867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.141607
Printed all double excitations greater than 0.141235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0926 %
Double Excitation Contribution : 77.9074 %
||T1||/||T2|| : 0.5325
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 | | -0.094095 |
| 5 5 | 1 2 | 140 | | -0.154598 |
| 6 6 | 1 1 | 168 | | -0.294845 |
| 7 7 | 1 1 | 183 | | -0.294845 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.363112 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.451559 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.363112 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.451559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.094006
Printed all double excitations greater than 0.176530
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= 0.876603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850152 23.133808
2 0.876663 23.855211
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.456515954555272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6469 %
Double Excitation Contribution : 37.3531 %
||T1||/||T2|| : 1.2950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.552271 |
| 7 7 | 1 1 | 183 | | -0.552271 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.241286 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.311654 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.241286 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.311654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.158300
Printed all double excitations greater than 0.122234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.9411 %
Double Excitation Contribution : 50.0589 %
||T1||/||T2|| : 0.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.486642 |
| 7 7 | 1 1 | 183 | | -0.486642 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.303465 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.350630 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.303465 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.350630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.141338
Printed all double excitations greater than 0.141505
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850495 23.143139
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850492 23.143063
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.482686943881589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.1089 %
Double Excitation Contribution : 35.8911 %
||T1||/||T2|| : 1.3365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.558632 |
| 7 7 | 1 1 | 183 | | -0.558632 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.235469 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.305030 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.235469 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.305030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.160136
Printed all double excitations greater than 0.119818
--------------------------
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= 0.936827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8182251053 22.2650377097
2 0.8463969232 23.0316318715
3 0.9359836393 25.4694104227
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.514953765048404
@@ 1 2 -198.486781947111268
@@ 1 3 -198.397195231036648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8519 %
Double Excitation Contribution (+/-): 0.5212 % / 0.6269 %
||T1||/||T2|| : 9.2792
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 | | -0.211653 |
| 3 3 | 1 1 | 97 | | -0.211653 |
| 6 6 | 1 1 | 168 | | 0.646795 |
| 7 7 | 1 1 | 183 | | 0.646795 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.031575 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.021991 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.021991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6146 %
Double Excitation Contribution (+/-): 0.3707 % / 1.0147 %
||T1||/||T2|| : 8.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.679725 |
| 7 7 | 1 1 | 183 | | 0.679725 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.039150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5359 %
Double Excitation Contribution (+/-): 0.4165 % / 1.0476 %
||T1||/||T2|| : 8.2037
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 | | 0.951498 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024569 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.027652 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.027652 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.034311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024200
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= 0.935984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818222 22.264966
2 0.846394 23.031554
3 0.935981 25.469347
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.397197568652103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8519 %
Double Excitation Contribution (+/-): 0.5212 % / 0.6269 %
||T1||/||T2|| : 9.2792
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 | | -0.211653 |
| 3 3 | 1 1 | 97 | | -0.211653 |
| 6 6 | 1 1 | 168 | | 0.646795 |
| 7 7 | 1 1 | 183 | | 0.646795 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.031575 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.021991 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.021991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6146 %
Double Excitation Contribution (+/-): 0.3707 % / 1.0147 %
||T1||/||T2|| : 8.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.679725 |
| 7 7 | 1 1 | 183 | | 0.679725 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.039150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5359 %
Double Excitation Contribution (+/-): 0.4165 % / 1.0476 %
||T1||/||T2|| : 8.2037
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 | | 0.951498 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024569 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.027652 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.027652 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.034311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024200
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= 0.846394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818090 22.261352
2 0.846277 23.028362
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= 0.846277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818089 22.261343
2 0.846276 23.028352
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.486902493689342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8581 %
Double Excitation Contribution (+/-): 0.5175 % / 0.6244 %
||T1||/||T2|| : 9.3045
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 | | -0.211597 |
| 3 3 | 1 1 | 97 | | -0.211597 |
| 6 6 | 1 1 | 168 | | 0.646844 |
| 7 7 | 1 1 | 183 | | 0.646844 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.031378 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.021954 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.021954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6226 %
Double Excitation Contribution (+/-): 0.3686 % / 1.0087 %
||T1||/||T2|| : 8.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.679775 |
| 7 7 | 1 1 | 183 | | 0.679775 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.038922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023472
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818053 22.260358
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.515125733565526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8599 %
Double Excitation Contribution (+/-): 0.5165 % / 0.6237 %
||T1||/||T2|| : 9.3117
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 | | -0.211577 |
| 3 3 | 1 1 | 97 | | -0.211577 |
| 6 6 | 1 1 | 168 | | 0.646860 |
| 7 7 | 1 1 | 183 | | 0.646860 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.031328 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | -0.021942 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | -0.021942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021356
*******************************************************************************
--------------------------
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= 0.926233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4226313182 11.5003831776
2 0.7147633055 19.4496989239
3 0.9229263559 25.1141036689
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.910547552159045
@@ 2 2 -198.618415564863369
@@ 2 3 -198.410252514381369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution : 3.8553 %
||T1||/||T2|| : 4.9939
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 | | 0.852804 |
| 5 6 | 2 1 | 112 | | 0.473172 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.047139 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.066975 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.041197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5766 %
Double Excitation Contribution : 5.4234 %
||T1||/||T2|| : 4.1759
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 | | -0.457649 |
| 5 6 | 2 1 | 112 | | 0.844360 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.048663 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.050898 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.077055 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.063166 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.049901 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.067747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0768 %
Double Excitation Contribution : 7.9232 %
||T1||/||T2|| : 3.4090
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 | | 0.943451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.060097 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.059134 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.061166 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.101685 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.128725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191913
Printed all double excitations greater than 0.056296
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= 0.922926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422632 11.500396
2 0.714758 19.449562
3 0.922920 25.113934
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.410258753023555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution : 3.8553 %
||T1||/||T2|| : 4.9938
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 | | 0.852810 |
| 5 6 | 2 1 | 112 | | 0.473160 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.047139 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.066975 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.041196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5766 %
Double Excitation Contribution : 5.4234 %
||T1||/||T2|| : 4.1760
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 | | -0.457626 |
| 5 6 | 2 1 | 112 | | 0.844373 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.048663 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.050897 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.077055 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.063166 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.049901 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.067748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0768 %
Double Excitation Contribution : 7.9232 %
||T1||/||T2|| : 3.4090
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 | | 0.943452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.060097 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.059135 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.061166 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.101685 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.128724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191913
Printed all double excitations greater than 0.056296
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= 0.714758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422743 11.503432
2 0.714677 19.447346
Converged root to diff. 0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.618502031273067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1728 %
Double Excitation Contribution : 3.8272 %
||T1||/||T2|| : 5.0129
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 | | 0.853308 |
| 5 6 | 2 1 | 112 | | 0.472572 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.046910 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.066711 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.041021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6720 %
Double Excitation Contribution : 5.3280 %
||T1||/||T2|| : 4.2153
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 | | -0.456855 |
| 5 6 | 2 1 | 112 | | 0.845367 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.047844 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.050436 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.075741 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.061880 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.049107 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.067534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046165
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422901 11.507731
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422901 11.507731
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.910277540827252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2074 %
Double Excitation Contribution : 3.7926 %
||T1||/||T2|| : 5.0366
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 | | 0.853892 |
| 5 6 | 2 1 | 112 | | 0.471898 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.046610 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.066372 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.040799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038949
*******************************************************************************
--------------------------
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= 0.903395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3645618719 9.9202331657
2 0.6968711412 18.9628283690
3 0.9007585042 24.5108857373
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.968616998377115
@@ 2 2 -198.636307729080698
@@ 2 3 -198.432420366150780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.2668 % / 0.9096 %
||T1||/||T2|| : 9.1652
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 | | 0.834049 |
| 5 6 | 2 1 | 112 | | 0.529013 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022518 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.031765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2202 %
Double Excitation Contribution (+/-): 0.4842 % / 1.2956 %
||T1||/||T2|| : 7.4288
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 | | -0.512700 |
| 5 6 | 2 1 | 112 | | 0.823461 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029101 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027035 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.033027 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.027890 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3163 %
Double Excitation Contribution (+/-): 0.7590 % / 1.9247 %
||T1||/||T2|| : 6.0218
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 | | 0.944698 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.047305 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.035797 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.036472 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.050966 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.065085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032764
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= 0.900759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364560 9.920188
2 0.696861 18.962552
3 0.900746 24.510547
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.432432799278246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.2668 % / 0.9096 %
||T1||/||T2|| : 9.1652
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 | | 0.834057 |
| 5 6 | 2 1 | 112 | | 0.529002 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022518 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.031765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2202 %
Double Excitation Contribution (+/-): 0.4842 % / 1.2956 %
||T1||/||T2|| : 7.4288
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 | | -0.512683 |
| 5 6 | 2 1 | 112 | | 0.823474 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029101 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027035 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.033027 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.027890 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3163 %
Double Excitation Contribution (+/-): 0.7590 % / 1.9246 %
||T1||/||T2|| : 6.0218
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 | | 0.944700 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.047305 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.035797 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.036472 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.050965 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.065085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032764
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= 0.696861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364681 9.923479
2 0.696733 18.959061
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= 0.696733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364681 9.923478
2 0.696732 18.959050
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.636446599251258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8324 %
Double Excitation Contribution (+/-): 0.2650 % / 0.9026 %
||T1||/||T2|| : 9.2004
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 | | 0.834463 |
| 5 6 | 2 1 | 112 | | 0.528456 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022347 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.031633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.4749 % / 1.2729 %
||T1||/||T2|| : 7.4977
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 | | -0.511905 |
| 5 6 | 2 1 | 112 | | 0.824192 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.028544 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.032389 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.027494 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.031388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364878 9.928823
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364878 9.928825
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 -198.968301244186364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8450 %
Double Excitation Contribution (+/-): 0.2624 % / 0.8926 %
||T1||/||T2|| : 9.2511
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 | | 0.835018 |
| 5 6 | 2 1 | 112 | | 0.527715 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.022103 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.031448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021494
*******************************************************************************
--------------------------
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= 0.926233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4226313182 11.5003831776
2 0.7147633055 19.4496989239
3 0.9229263559 25.1141036689
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.910547552159045
@@ 3 2 -198.618415564863369
@@ 3 3 -198.410252514381341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution : 3.8553 %
||T1||/||T2|| : 4.9939
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 | | 0.852804 |
| 5 7 | 2 1 | 120 | | 0.473172 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.047139 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.066975 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.041197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5766 %
Double Excitation Contribution : 5.4234 %
||T1||/||T2|| : 4.1759
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 | | -0.457649 |
| 5 7 | 2 1 | 120 | | 0.844360 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.050898 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.063166 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.077055 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.048663 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.049901 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.067747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0768 %
Double Excitation Contribution : 7.9232 %
||T1||/||T2|| : 3.4090
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 | | 0.943451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.060097 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.059134 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.061166 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.101685 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.128725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191913
Printed all double excitations greater than 0.056296
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= 0.922926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422632 11.500396
2 0.714758 19.449562
3 0.922920 25.113934
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.410258753023555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1447 %
Double Excitation Contribution : 3.8553 %
||T1||/||T2|| : 4.9938
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 | | 0.852810 |
| 5 7 | 2 1 | 120 | | 0.473160 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.047139 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.066975 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.041196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5766 %
Double Excitation Contribution : 5.4234 %
||T1||/||T2|| : 4.1760
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 | | -0.457626 |
| 5 7 | 2 1 | 120 | | 0.844373 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.050897 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.063166 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.077055 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.048663 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.049901 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.067748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0768 %
Double Excitation Contribution : 7.9232 %
||T1||/||T2|| : 3.4090
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 | | 0.943452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.060097 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.059135 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.061166 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.101685 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.128724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191913
Printed all double excitations greater than 0.056296
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= 0.714758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422743 11.503432
2 0.714677 19.447346
Converged root to diff. 0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.618502031273067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1728 %
Double Excitation Contribution : 3.8272 %
||T1||/||T2|| : 5.0129
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 | | 0.853308 |
| 5 7 | 2 1 | 120 | | 0.472572 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.046910 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.066711 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.041021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6720 %
Double Excitation Contribution : 5.3280 %
||T1||/||T2|| : 4.2153
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 | | -0.456855 |
| 5 7 | 2 1 | 120 | | 0.845367 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.050436 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.061880 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.075741 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.047844 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.049107 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.067534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046165
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422901 11.507731
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422901 11.507731
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.910277540827252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2074 %
Double Excitation Contribution : 3.7926 %
||T1||/||T2|| : 5.0366
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 | | 0.853892 |
| 5 7 | 2 1 | 120 | | 0.471898 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.046610 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.066372 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.040799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038949
*******************************************************************************
--------------------------
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= 0.903395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3645618719 9.9202331657
2 0.6968711412 18.9628283690
3 0.9007585042 24.5108857373
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.968616998377115
@@ 3 2 -198.636307729080698
@@ 3 3 -198.432420366150780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.2668 % / 0.9096 %
||T1||/||T2|| : 9.1652
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 | | 0.834049 |
| 5 7 | 2 1 | 120 | | 0.529013 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.031765 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2202 %
Double Excitation Contribution (+/-): 0.4842 % / 1.2956 %
||T1||/||T2|| : 7.4288
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 | | -0.512700 |
| 5 7 | 2 1 | 120 | | 0.823461 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.033027 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029101 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.027890 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027035 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3163 %
Double Excitation Contribution (+/-): 0.7590 % / 1.9247 %
||T1||/||T2|| : 6.0218
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 | | 0.944698 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.035797 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.047305 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.036472 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.050966 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.065085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032764
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= 0.900759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364560 9.920188
2 0.696861 18.962552
3 0.900746 24.510547
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.432432799278217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.2668 % / 0.9096 %
||T1||/||T2|| : 9.1652
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 | | 0.834057 |
| 5 7 | 2 1 | 120 | | 0.529002 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.031765 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2202 %
Double Excitation Contribution (+/-): 0.4842 % / 1.2956 %
||T1||/||T2|| : 7.4288
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 | | -0.512683 |
| 5 7 | 2 1 | 120 | | 0.823474 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.033027 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029101 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.027890 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027035 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3163 %
Double Excitation Contribution (+/-): 0.7590 % / 1.9246 %
||T1||/||T2|| : 6.0218
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 | | 0.944700 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.035797 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.047305 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.036472 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.050965 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.065085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032764
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= 0.696861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364681 9.923479
2 0.696733 18.959061
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= 0.696733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364681 9.923478
2 0.696732 18.959050
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.636446599251229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8324 %
Double Excitation Contribution (+/-): 0.2650 % / 0.9026 %
||T1||/||T2|| : 9.2004
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 | | 0.834463 |
| 5 7 | 2 1 | 120 | | 0.528456 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.031633 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution (+/-): 0.4749 % / 1.2729 %
||T1||/||T2|| : 7.4977
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 | | -0.511905 |
| 5 7 | 2 1 | 120 | | 0.824192 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.032389 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.028544 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.027494 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.031388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026441
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364878 9.928823
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364878 9.928825
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 -198.968301244186335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8450 %
Double Excitation Contribution (+/-): 0.2624 % / 0.8926 %
||T1||/||T2|| : 9.2511
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 | | 0.835018 |
| 5 7 | 2 1 | 120 | | 0.527715 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.031448 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.022103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021494
*******************************************************************************
--------------------------
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= 1.017671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8479875014 23.0749137051
2 0.8623346276 23.4653188697
3 0.8741431878 23.7866461388
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.485191368944413
@@ 4 2 -198.470844242699513
@@ 4 3 -198.459035682478941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.9953 %
Double Excitation Contribution : 54.0047 %
||T1||/||T2|| : 0.9229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.473510 |
| 7 6 | 1 1 | 71 | | 0.473510 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.506170 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.321812 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.321812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.135640
Printed all double excitations greater than 0.146976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5783 %
Double Excitation Contribution : 4.4217 %
||T1||/||T2|| : 4.6493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.678115 |
| 7 6 | 1 1 | 71 | | 0.678115 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.045022 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.045022 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.045022 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.045022 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.047691 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.047691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2657 %
Double Excitation Contribution : 49.7343 %
||T1||/||T2|| : 1.0053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.489149 |
| 7 6 | 1 1 | 71 | | 0.489149 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.509694 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.289642 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.289642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.141797
Printed all double excitations greater than 0.141045
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= 0.874143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850186 23.134748
2 0.862149 23.460262
3 0.876711 23.856520
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= 0.876711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850154 23.133855
2 0.862154 23.460396
3 0.876663 23.855219
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.456515670730710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1698 %
Double Excitation Contribution : 44.8302 %
||T1||/||T2|| : 1.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.518271 |
| 7 6 | 1 1 | 71 | | 0.518271 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.452905 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.292516 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.292516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.148553
Printed all double excitations greater than 0.133911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6209 %
Double Excitation Contribution : 4.3791 %
||T1||/||T2|| : 4.6729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.678292 |
| 7 6 | 1 1 | 71 | | 0.678292 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.044611 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.044611 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.044611 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.044611 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.047539 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.047539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4615 %
Double Excitation Contribution : 58.5385 %
||T1||/||T2|| : 0.8416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.443400 |
| 7 6 | 1 1 | 71 | | 0.443400 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.552933 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.319477 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.319477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.128781
Printed all double excitations greater than 0.153021
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= 0.862154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850342 23.138985
2 0.862137 23.459946
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.471041686854790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0531 %
Double Excitation Contribution : 43.9469 %
||T1||/||T2|| : 1.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.522378 |
| 7 6 | 1 1 | 71 | | 0.522378 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.447532 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.289501 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.289501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.149737
Printed all double excitations greater than 0.132585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6243 %
Double Excitation Contribution : 4.3757 %
||T1||/||T2|| : 4.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.678305 |
| 7 6 | 1 1 | 71 | | 0.678305 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.044585 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.044585 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.044585 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.044585 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | 0.047525 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.047525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041837
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850492 23.143073
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850491 23.143024
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.482688351784248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.7551 %
Double Excitation Contribution : 43.2449 %
||T1||/||T2|| : 1.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.525612 |
| 7 6 | 1 1 | 71 | | 0.525612 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.443207 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.287083 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.287083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.150672
Printed all double excitations greater than 0.131522
*******************************************************************************
--------------------------
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= 1.012415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8192070535 22.2917578793
2 0.8465031737 23.0345230934
3 0.8662744308 23.5725263682
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.513971816856071
@@ 4 2 -198.486675696657244
@@ 4 3 -198.466904439501178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0809 %
Double Excitation Contribution (+/-): 0.6144 % / 73.3047 %
||T1||/||T2|| : 0.5940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.357202 |
| 7 6 | 1 1 | 71 | | -0.357202 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.623871 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.376938 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.376938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.102139
Printed all double excitations greater than 0.171952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6074 %
Double Excitation Contribution (+/-): 0.3725 % / 1.0201 %
||T1||/||T2|| : 8.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.679694 |
| 7 6 | 1 1 | 71 | | 0.679694 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005701 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005263 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005262 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004938 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005701 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005262 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004938 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005263 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005502 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004846 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005477 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005477 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005502 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004846 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006520 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004816 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006520 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004816 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006067 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006207 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012642 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004749 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006690 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009110 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013202 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007487 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009507 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005359 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007019 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.021156 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009123 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.006169 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.018598 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008248 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008449 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.018198 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007572 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007756 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013523 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.016600 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007127 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007159 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007487 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009507 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005359 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007019 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.018198 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007756 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007572 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013523 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.016600 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007127 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007159 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.021156 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009123 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.006169 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.018598 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008248 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008449 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006067 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006207 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012642 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009110 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013202 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004749 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006690 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.013539 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.014615 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.019819 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.023557 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.004958 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006794 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.012086 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008386 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008175 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.006876 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.012086 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008386 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008175 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.006876 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.008868 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006681 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006067 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007682 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.006422 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006640 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007682 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006422 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.013539 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.014615 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.019819 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.023557 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.004958 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006794 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006640 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.008868 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006681 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006067 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005639 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.004720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2950 %
Double Excitation Contribution (+/-): 0.4327 % / 3.2724 %
||T1||/||T2|| : 5.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.679405 |
| 7 6 | 1 1 | 71 | | 0.679405 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.118129 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.056207 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.056207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038497
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= 0.866274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824132 22.425770
2 0.846301 23.029027
3 0.866664 23.583134
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= 0.866664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824119 22.425415
2 0.846302 23.029062
3 0.866665 23.583157
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.466513760779947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5548 %
Double Excitation Contribution (+/-): 0.5886 % / 67.8567 %
||T1||/||T2|| : 0.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.392830 |
| 7 6 | 1 1 | 71 | | -0.392830 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.597032 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.363878 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.363878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.112347
Printed all double excitations greater than 0.165463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6209 %
Double Excitation Contribution (+/-): 0.3691 % / 1.0100 %
||T1||/||T2|| : 8.4563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.679774 |
| 7 6 | 1 1 | 71 | | 0.679774 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005690 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005250 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005229 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004925 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005690 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005229 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004925 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005250 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005477 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004827 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005466 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005466 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005477 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004827 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006500 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004807 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006500 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004807 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006044 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006178 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012590 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004731 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006672 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009015 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013092 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007434 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009443 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005353 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007011 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.020958 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009111 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.006114 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.018446 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008231 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008440 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.018008 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007562 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007746 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013372 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.016451 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007114 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007150 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007434 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009443 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005353 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007011 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.018008 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007746 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007562 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013372 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.016451 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007114 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007150 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.020958 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009111 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.006114 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.018446 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008231 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008440 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006044 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006178 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012590 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009015 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013092 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004731 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006672 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.013478 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.014554 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.019751 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.023482 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.004960 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006793 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.011989 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008364 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008166 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.006840 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.011989 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008364 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008166 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.006840 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.008781 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006663 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006061 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007666 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.006415 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006609 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007666 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006415 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.013478 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.014554 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.019751 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.023482 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.004960 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006793 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006609 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.008781 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006663 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006061 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005573 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.004697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7212 %
Double Excitation Contribution (+/-): 0.4316 % / 3.8473 %
||T1||/||T2|| : 4.7298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.677213 |
| 7 6 | 1 1 | 71 | | 0.677213 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.131530 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.065019 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.065019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041371
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= 0.846302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824766 22.443033
2 0.846279 23.028432
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.486899538183934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3759 %
Double Excitation Contribution (+/-): 0.5847 % / 67.0394 %
||T1||/||T2|| : 0.6919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.397902 |
| 7 6 | 1 1 | 71 | | -0.397902 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.592993 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.361837 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.361837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.113800
Printed all double excitations greater than 0.164468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6226 %
Double Excitation Contribution (+/-): 0.3687 % / 1.0088 %
||T1||/||T2|| : 8.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.679783 |
| 7 6 | 1 1 | 71 | | 0.679783 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005688 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005248 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005223 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004923 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005688 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005223 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004923 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005248 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.005474 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004826 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005463 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005463 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.005474 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004826 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006496 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004805 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006496 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004805 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.006041 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006174 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012583 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004728 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006669 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009006 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013080 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007427 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009435 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005351 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007008 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.020937 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009109 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.006109 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.018429 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008227 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008438 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.017989 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007558 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007744 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013356 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.016434 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007111 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007149 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007427 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009435 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005351 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007008 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.017989 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007744 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007558 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013356 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.016434 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007111 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007149 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.020937 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009109 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.006109 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.018429 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008227 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008438 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.006041 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006174 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012583 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009006 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013080 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004728 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006669 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.013471 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.014546 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.019742 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.023472 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.004960 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006793 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.011978 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008359 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008165 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.006834 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.011978 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008359 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008165 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.006834 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.008771 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006658 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006059 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007662 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.006413 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006604 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007662 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.006413 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.013471 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.014546 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.019742 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.023472 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.004960 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006793 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006604 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.008771 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006658 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006059 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005565 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.004695
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825440 22.461375
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825426 22.460981
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.507752978008568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2520 %
Double Excitation Contribution (+/-): 0.5808 % / 66.1671 %
||T1||/||T2|| : 0.7058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.403234 |
| 7 6 | 1 1 | 71 | | -0.403234 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.588660 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.359637 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.359637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.115329
Printed all double excitations greater than 0.163399
*******************************************************************************
--------------------------
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= 0.855734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7112072199 19.3529329127
2 0.7208461976 19.6152228403
3 0.8519011707 23.1814100646
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.621971650451172
@@ 5 2 -198.612332672676388
@@ 5 3 -198.481277699626730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3534 %
Double Excitation Contribution : 4.6466 %
||T1||/||T2|| : 4.5300
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 | | 0.687467 |
| 3 7 | 1 1 | 184 | | -0.687467 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050200 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.050200 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.066631 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.048066 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066631 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.048066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1113 %
Double Excitation Contribution : 4.8887 %
||T1||/||T2|| : 4.4108
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 | | 0.619210 |
| 3 7 | 1 1 | 184 | | 0.619210 |
| 5 1 | 1 3 | 57 | | 0.353464 |
| 5 1 | 2 3 | 58 | | 0.225449 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050992 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050992 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059974 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.045681 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.045681 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.059974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1282 %
Double Excitation Contribution : 4.8718 %
||T1||/||T2|| : 4.4189
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 | | -0.266107 |
| 3 7 | 1 1 | 184 | | -0.266107 |
| 5 1 | 1 3 | 57 | | 0.867997 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.086772 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.050377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044144
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= 0.851901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711199 19.352721
2 0.720838 19.614999
3 0.851900 23.181376
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.481278965328045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3534 %
Double Excitation Contribution : 4.6466 %
||T1||/||T2|| : 4.5300
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 | | 0.687467 |
| 3 7 | 1 1 | 184 | | -0.687467 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050200 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.050200 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.066631 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.048066 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066631 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.048066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1113 %
Double Excitation Contribution : 4.8887 %
||T1||/||T2|| : 4.4108
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 | | 0.619224 |
| 3 7 | 1 1 | 184 | | 0.619224 |
| 5 1 | 1 3 | 57 | | 0.353418 |
| 5 1 | 2 3 | 58 | | 0.225442 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050992 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050992 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059976 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.045682 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.045682 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.059976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1282 %
Double Excitation Contribution : 4.8718 %
||T1||/||T2|| : 4.4189
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 | | -0.266095 |
| 3 7 | 1 1 | 184 | | -0.266095 |
| 5 1 | 1 3 | 57 | | 0.868004 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.086772 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.050377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044144
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= 0.720838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711049 19.348620
2 0.720679 19.610677
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= 0.720679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711048 19.348612
2 0.720679 19.610669
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.612500039148074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3955 %
Double Excitation Contribution : 4.6045 %
||T1||/||T2|| : 4.5517
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 | | 0.687623 |
| 3 7 | 1 1 | 184 | | -0.687623 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050041 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.050041 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.066176 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.047754 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066176 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.047754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1561 %
Double Excitation Contribution : 4.8439 %
||T1||/||T2|| : 4.4322
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 | | 0.619857 |
| 3 7 | 1 1 | 184 | | 0.619857 |
| 5 1 | 1 3 | 57 | | 0.352220 |
| 5 1 | 2 3 | 58 | | 0.224875 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050823 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.050823 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.059558 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.045272 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.045272 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.059558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195096
Printed all double excitations greater than 0.044018
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711038 19.348338
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.622140517665684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3981 %
Double Excitation Contribution : 4.6019 %
||T1||/||T2|| : 4.5530
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 | | 0.687633 |
| 3 7 | 1 1 | 184 | | -0.687633 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | 0.050031 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.050031 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.066143 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.047740 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066143 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.047740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195344
Printed all double excitations greater than 0.042904
*******************************************************************************
--------------------------
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= 0.697482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6702740663 18.2390851443
2 0.6807838626 18.5250712493
3 0.6988429698 19.0164845547
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.662904804009827
@@ 5 2 -198.652395007713125
@@ 5 3 -198.634335900479556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9764 %
Double Excitation Contribution (+/-): 0.2582 % / 0.7654 %
||T1||/||T2|| : 9.8335
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 | | 0.409090 |
| 3 7 | 1 1 | 184 | | 0.409090 |
| 5 1 | 1 3 | 57 | | -0.636157 |
| 5 1 | 2 3 | 58 | | -0.478600 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021037 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8317 %
Double Excitation Contribution (+/-): 0.4096 % / 0.7586 %
||T1||/||T2|| : 9.1977
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 | | 0.557042 |
| 3 7 | 1 1 | 184 | | 0.557042 |
| 5 1 | 1 3 | 57 | | 0.509809 |
| 5 1 | 2 3 | 58 | | 0.295480 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.021762 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.021762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5116 %
Double Excitation Contribution (+/-): 0.4126 % / 1.0758 %
||T1||/||T2|| : 8.1355
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 | | -0.696913 |
| 3 7 | 1 1 | 184 | | 0.696913 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.025349 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.025349 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.025745 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.025745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024400
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= 0.698843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670275 18.239123
2 0.680787 18.525144
3 0.698848 19.016610
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.634331304943089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9765 %
Double Excitation Contribution (+/-): 0.2581 % / 0.7653 %
||T1||/||T2|| : 9.8340
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 | | 0.408963 |
| 3 7 | 1 1 | 184 | | 0.408963 |
| 5 1 | 1 3 | 57 | | -0.636274 |
| 5 1 | 2 3 | 58 | | -0.478668 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021034 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8316 %
Double Excitation Contribution (+/-): 0.4097 % / 0.7587 %
||T1||/||T2|| : 9.1973
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 | | 0.557128 |
| 3 7 | 1 1 | 184 | | 0.557128 |
| 5 1 | 1 3 | 57 | | 0.509675 |
| 5 1 | 2 3 | 58 | | 0.295379 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.021764 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.021764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5116 %
Double Excitation Contribution (+/-): 0.4126 % / 1.0758 %
||T1||/||T2|| : 8.1355
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 | | -0.696913 |
| 3 7 | 1 1 | 184 | | 0.696913 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.025349 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.025349 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.025745 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.025745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024400
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= 0.680787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670275 18.239118
2 0.680776 18.524861
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.652402741778900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9762 %
Double Excitation Contribution (+/-): 0.2584 % / 0.7654 %
||T1||/||T2|| : 9.8326
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 | | 0.410100 |
| 3 7 | 1 1 | 184 | | 0.410100 |
| 5 1 | 1 3 | 57 | | -0.635244 |
| 5 1 | 2 3 | 58 | | -0.478055 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021057 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8334 %
Double Excitation Contribution (+/-): 0.4089 % / 0.7577 %
||T1||/||T2|| : 9.2043
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 | | 0.556379 |
| 3 7 | 1 1 | 184 | | 0.556379 |
| 5 1 | 1 3 | 57 | | 0.510853 |
| 5 1 | 2 3 | 58 | | 0.296252 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.021743 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.021743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021602
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670265 18.238825
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.662914354640805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9762 %
Double Excitation Contribution (+/-): 0.2584 % / 0.7654 %
||T1||/||T2|| : 9.8326
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 | | 0.410100 |
| 3 7 | 1 1 | 184 | | 0.410100 |
| 5 1 | 1 3 | 57 | | -0.635244 |
| 5 1 | 2 3 | 58 | | -0.478055 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.021057 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.021057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020236
*******************************************************************************
--------------------------
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= 0.792119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6120512488 16.6547616885
2 0.7127496684 19.3949050719
3 0.7925749746 21.5670621501
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.721127621472021
@@ 6 2 -198.620429201935423
@@ 6 3 -198.540603895680675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0797 %
Double Excitation Contribution : 4.9203 %
||T1||/||T2|| : 4.3959
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 | | 0.959644 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069418 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.044896 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.049788 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.053264 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.053525 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.046702 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.068895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195018
Printed all double excitations greater than 0.044364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2512 %
Double Excitation Contribution : 8.7488 %
||T1||/||T2|| : 3.2296
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 | | 0.823363 |
| 5 2 | 2 1 | 47 | | 0.457918 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.116204 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.077235 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.099177 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.081428 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.084628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0683 %
Double Excitation Contribution : 4.9317 %
||T1||/||T2|| : 4.3905
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 | | 0.948127 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.066842 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.050756 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.068136 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.055575 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.052972 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.046126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044415
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= 0.792575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612052 16.654787
2 0.712749 19.394895
3 0.792576 21.567087
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.540602977161399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0797 %
Double Excitation Contribution : 4.9203 %
||T1||/||T2|| : 4.3959
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 | | 0.959644 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069418 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.044896 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.049788 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.053264 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.053525 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.046702 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.068895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195018
Printed all double excitations greater than 0.044364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2512 %
Double Excitation Contribution : 8.7488 %
||T1||/||T2|| : 3.2296
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 | | 0.823363 |
| 5 2 | 2 1 | 47 | | 0.457918 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.116204 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.077235 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.099177 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.081428 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.084628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0683 %
Double Excitation Contribution : 4.9317 %
||T1||/||T2|| : 4.3905
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 | | 0.948127 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.066842 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.050756 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.068136 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.055575 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.052972 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.046126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044415
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= 0.712749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611957 16.652209
2 0.712850 19.397624
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= 0.712850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611958 16.652214
2 0.712849 19.397622
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.620329374680892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1064 %
Double Excitation Contribution : 4.8936 %
||T1||/||T2|| : 4.4085
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 | | 0.959785 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069284 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.044775 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.049580 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.052949 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.053284 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.046455 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.068565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2979 %
Double Excitation Contribution : 8.7021 %
||T1||/||T2|| : 3.2391
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 | | 0.823654 |
| 5 2 | 2 1 | 47 | | 0.457868 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.115913 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.077074 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.098785 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.081165 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.084123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191100
Printed all double excitations greater than 0.058999
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611850 16.649275
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611849 16.649270
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.721329441175811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1386 %
Double Excitation Contribution : 4.8614 %
||T1||/||T2|| : 4.4238
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 | | 0.959945 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.069120 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.044628 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.049333 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.052568 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.052998 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.046162 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.068166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044097
*******************************************************************************
--------------------------
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= 0.786406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5990399334 16.3007057857
2 0.6703793788 18.2419508419
3 0.7874675289 21.4280814820
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.734138936887859
@@ 6 2 -198.662799491556143
@@ 6 3 -198.545711341408861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.4501 % / 1.1157 %
||T1||/||T2|| : 7.9288
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 | | 0.974627 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.035166 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029138 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.027265 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.028929 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.030384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0343 %
Double Excitation Contribution (+/-): 0.3154 % / 1.6503 %
||T1||/||T2|| : 7.0620
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 | | 0.826421 |
| 5 2 | 2 1 | 47 | | 0.527736 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.054066 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | (-) 8434 | 0.028895 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.039821 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036389 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.029387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3167 %
Double Excitation Contribution (+/-): 0.4672 % / 1.2161 %
||T1||/||T2|| : 7.6424
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 | | 0.972094 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.033650 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.028726 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.032780 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.028459 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025949
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= 0.787468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599044 16.300819
2 0.670380 18.241978
3 0.787472 21.428193
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.545707251208995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.4501 % / 1.1157 %
||T1||/||T2|| : 7.9288
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 | | 0.974627 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.035166 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029138 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.027265 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.028929 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.030384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0343 %
Double Excitation Contribution (+/-): 0.3154 % / 1.6503 %
||T1||/||T2|| : 7.0620
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 | | 0.826421 |
| 5 2 | 2 1 | 47 | | 0.527736 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.054066 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | (-) 8434 | 0.028895 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.039821 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036389 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.029387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3167 %
Double Excitation Contribution (+/-): 0.4672 % / 1.2162 %
||T1||/||T2|| : 7.6424
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 | | 0.972094 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.033650 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.028726 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.032780 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.028459 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025949
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= 0.670380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598875 16.296219
2 0.670507 18.245423
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= 0.670507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598876 16.296231
2 0.670507 18.245426
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.662671772686480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4468 %
Double Excitation Contribution (+/-): 0.4464 % / 1.1067 %
||T1||/||T2|| : 7.9614
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 | | 0.974698 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.035067 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.029049 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.027041 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.028738 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.030155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0502 %
Double Excitation Contribution (+/-): 0.3131 % / 1.6367 %
||T1||/||T2|| : 7.0913
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 | | 0.826619 |
| 5 2 | 2 1 | 47 | | 0.527539 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.053843 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | (-) 8434 | 0.028791 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.039559 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.036067 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.029093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027927
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598782 16.293693
Converged root to diff. 0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.734396656424735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4541 %
Double Excitation Contribution (+/-): 0.4443 % / 1.1016 %
||T1||/||T2|| : 7.9804
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 | | 0.974733 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.035009 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.028995 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.026914 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.028628 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.030027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024867
*******************************************************************************
--------------------------
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= 0.792119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6120512488 16.6547616885
2 0.7127496684 19.3949050719
3 0.7925749746 21.5670621501
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.721127621471993
@@ 7 2 -198.620429201935423
@@ 7 3 -198.540603895680675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0797 %
Double Excitation Contribution : 4.9203 %
||T1||/||T2|| : 4.3959
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 | | 0.959644 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069418 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.044896 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.049788 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.046702 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.053525 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.053264 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.068895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195018
Printed all double excitations greater than 0.044364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2512 %
Double Excitation Contribution : 8.7488 %
||T1||/||T2|| : 3.2296
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 | | 0.823363 |
| 5 3 | 2 1 | 55 | | 0.457918 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.116204 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.077235 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.099177 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.081428 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.084628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0683 %
Double Excitation Contribution : 4.9317 %
||T1||/||T2|| : 4.3905
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 | | 0.948127 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.066842 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.050756 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.055575 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.068136 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.046126 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.052972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044415
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= 0.792575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612052 16.654787
2 0.712749 19.394895
3 0.792576 21.567087
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.540602977161399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0797 %
Double Excitation Contribution : 4.9203 %
||T1||/||T2|| : 4.3959
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 | | 0.959644 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069418 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.044896 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.049788 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.046702 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.053525 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.053264 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.068895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195018
Printed all double excitations greater than 0.044364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2512 %
Double Excitation Contribution : 8.7488 %
||T1||/||T2|| : 3.2296
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 | | 0.823363 |
| 5 3 | 2 1 | 55 | | 0.457918 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.116204 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.077235 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.099177 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.081428 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.084628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0683 %
Double Excitation Contribution : 4.9317 %
||T1||/||T2|| : 4.3905
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 | | 0.948127 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.066842 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.050756 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.055575 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.068136 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.046126 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.052972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044415
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= 0.712749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611957 16.652209
2 0.712850 19.397624
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= 0.712850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611958 16.652214
2 0.712849 19.397622
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.620329374680892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1064 %
Double Excitation Contribution : 4.8936 %
||T1||/||T2|| : 4.4085
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 | | 0.959785 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069284 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.044775 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.049580 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.046455 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.053284 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.052949 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.068565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2979 %
Double Excitation Contribution : 8.7021 %
||T1||/||T2|| : 3.2391
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 | | 0.823654 |
| 5 3 | 2 1 | 55 | | 0.457868 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.115913 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.077074 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.098785 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.081165 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.084123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191100
Printed all double excitations greater than 0.058999
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611850 16.649275
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611849 16.649270
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.721329441175811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1386 %
Double Excitation Contribution : 4.8614 %
||T1||/||T2|| : 4.4238
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 | | 0.959945 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.069120 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.044628 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.049333 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.046162 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.052998 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.052568 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.068166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044097
*******************************************************************************
--------------------------
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= 0.786406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5990399334 16.3007057857
2 0.6703793788 18.2419508419
3 0.7874675289 21.4280814820
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.734138936887859
@@ 7 2 -198.662799491556115
@@ 7 3 -198.545711341408861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.4501 % / 1.1157 %
||T1||/||T2|| : 7.9288
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 | | 0.974627 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.035166 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029138 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.028929 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.027265 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.030384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0343 %
Double Excitation Contribution (+/-): 0.3154 % / 1.6503 %
||T1||/||T2|| : 7.0620
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 | | 0.826421 |
| 5 3 | 2 1 | 55 | | 0.527736 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.054066 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | (-) 8442 | 0.028895 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.039821 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.029387 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3167 %
Double Excitation Contribution (+/-): 0.4672 % / 1.2161 %
||T1||/||T2|| : 7.6424
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 | | 0.972094 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.033650 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.028726 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.028459 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.032780 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025949
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= 0.787468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599044 16.300819
2 0.670380 18.241978
3 0.787472 21.428193
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.545707251208995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.4501 % / 1.1157 %
||T1||/||T2|| : 7.9288
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 | | 0.974627 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.035166 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029138 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.028929 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.027265 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.030384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0343 %
Double Excitation Contribution (+/-): 0.3154 % / 1.6503 %
||T1||/||T2|| : 7.0620
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 | | 0.826421 |
| 5 3 | 2 1 | 55 | | 0.527736 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.054066 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | (-) 8442 | 0.028895 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.039821 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.029387 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3167 %
Double Excitation Contribution (+/-): 0.4672 % / 1.2162 %
||T1||/||T2|| : 7.6424
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 | | 0.972094 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.033650 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.028726 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.028459 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.032780 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025949
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= 0.670380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598875 16.296219
2 0.670507 18.245423
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= 0.670507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598876 16.296231
2 0.670507 18.245426
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.662671772686480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4468 %
Double Excitation Contribution (+/-): 0.4464 % / 1.1067 %
||T1||/||T2|| : 7.9614
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 | | 0.974698 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.035067 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.029049 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.028738 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.027041 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.030155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0502 %
Double Excitation Contribution (+/-): 0.3131 % / 1.6367 %
||T1||/||T2|| : 7.0913
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 | | 0.826619 |
| 5 3 | 2 1 | 55 | | 0.527539 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.053843 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | (-) 8442 | 0.028791 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.039559 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.029093 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.036067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027927
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598782 16.293693
Converged root to diff. 0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.734396656424735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4541 %
Double Excitation Contribution (+/-): 0.4443 % / 1.1016 %
||T1||/||T2|| : 7.9804
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 | | 0.974733 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.035009 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.028995 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.028628 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.026914 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.030027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024867
*******************************************************************************
--------------------------
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= 1.170588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7116682678 19.3654786645
2 0.7145123548 19.4428702104
3 1.0365676068 28.2064394079
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.621510602540411
@@ 8 2 -198.618666515475724
@@ 8 3 -198.296611263531787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2383 %
Double Excitation Contribution : 4.7617 %
||T1||/||T2|| : 4.4722
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 | | 0.687040 |
| 3 6 | 1 1 | 71 | | 0.687040 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050623 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050623 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.045947 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.045947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3617 %
Double Excitation Contribution : 4.6383 %
||T1||/||T2|| : 4.5343
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 | | 0.687304 |
| 3 6 | 1 1 | 71 | | -0.687304 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.050558 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050558 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.045425 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.045425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0596 %
Double Excitation Contribution : 99.9404 %
||T1||/||T2|| : 0.0244
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 | | 0.014983 |
| 3 6 | 1 1 | 71 | | 0.014983 |
| 6 3 | 1 1 | 40 | | 0.005189 |
| 7 2 | 1 1 | 25 | | 0.005191 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.521121 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.420185 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.521113 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.420180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.004882
Printed all double excitations greater than 0.199940
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= 1.036568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711454 19.359644
2 0.714292 19.436863
3 1.042096 28.356861
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= 1.042096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711462 19.359863
2 0.714299 19.437063
3 1.041876 28.350890
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= 1.041876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711461 19.359849
2 0.714298 19.437048
3 1.041885 28.351127
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.291294089682083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2885 %
Double Excitation Contribution : 4.7115 %
||T1||/||T2|| : 4.4972
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 | | 0.687226 |
| 3 6 | 1 1 | 71 | | 0.687226 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050444 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050444 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.045519 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.045519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4114 %
Double Excitation Contribution : 4.5886 %
||T1||/||T2|| : 4.5600
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 | | 0.687487 |
| 3 6 | 1 1 | 71 | | -0.687487 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.050382 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050382 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.044993 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195358
Printed all double excitations greater than 0.042842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0598 %
Double Excitation Contribution : 99.9402 %
||T1||/||T2|| : 0.0245
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 | | 0.014866 |
| 2 7 | 3 1 | 88 | | -0.004899 |
| 3 6 | 1 1 | 71 | | 0.014866 |
| 3 6 | 3 1 | 73 | | -0.004899 |
| 6 3 | 1 1 | 40 | | 0.005586 |
| 7 2 | 1 1 | 25 | | 0.005587 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.519086 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.421858 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.519083 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.421856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.004893
Printed all double excitations greater than 0.199940
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= 0.714298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711041 19.348415
2 0.713860 19.425131
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= 0.713860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711040 19.348393
2 0.713860 19.425107
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.619319289986919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3974 %
Double Excitation Contribution : 4.6026 %
||T1||/||T2|| : 4.5527
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 | | 0.687629 |
| 3 6 | 1 1 | 71 | | 0.687629 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050032 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050032 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.044599 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5192 %
Double Excitation Contribution : 4.4808 %
||T1||/||T2|| : 4.6171
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 | | 0.687884 |
| 3 6 | 1 1 | 71 | | -0.687884 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.049980 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.049980 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.044071 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042336
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711035 19.348250
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.622143730867208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3974 %
Double Excitation Contribution : 4.6026 %
||T1||/||T2|| : 4.5527
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 | | 0.687629 |
| 3 6 | 1 1 | 71 | | 0.687629 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.050032 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.050032 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.044599 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042907
*******************************************************************************
--------------------------
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= 1.161372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6995541863 19.0358377387
2 0.7150292903 19.4569367390
3 1.0243988171 27.8753097968
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.633624684034004
@@ 8 2 -198.618149580045156
@@ 8 3 -198.308780053200820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4584 %
Double Excitation Contribution (+/-): 0.4269 % / 1.1147 %
||T1||/||T2|| : 7.9917
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 | | 0.696710 |
| 3 6 | 1 1 | 71 | | 0.696710 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025647 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3462 %
Double Excitation Contribution (+/-): 0.4681 % / 1.1857 %
||T1||/||T2|| : 7.7116
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 | | 0.697920 |
| 3 6 | 1 1 | 71 | | -0.697922 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025792 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2376 %
Double Excitation Contribution (+/-): 0.1847 % / 99.5776 %
||T1||/||T2|| : 0.0488
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 | | 0.025487 |
| 2 7 | 2 1 | 87 | | 0.012505 |
| 3 6 | 1 1 | 71 | | 0.025497 |
| 3 6 | 2 1 | 72 | | 0.012506 |
| 6 3 | 1 1 | 40 | | -0.018144 |
| 7 2 | 1 1 | 25 | | -0.018130 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.521923 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.408883 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.521776 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.408765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.009750
Printed all double excitations greater than 0.199762
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= 1.024399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699311 19.029212
2 0.714808 19.450907
3 0.980014 26.667532
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= 0.980014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699237 19.027213
2 0.714738 19.449010
3 0.981948 26.720164
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= 0.981948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699245 19.027425
2 0.714746 19.449232
3 0.981865 26.717899
Converged root to diff. 0.000083 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.351314112568275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4811 %
Double Excitation Contribution (+/-): 0.4208 % / 1.0981 %
||T1||/||T2|| : 8.0521
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 | | 0.696797 |
| 3 6 | 1 1 | 71 | | 0.696798 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025524 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3722 %
Double Excitation Contribution (+/-): 0.4602 % / 1.1675 %
||T1||/||T2|| : 7.7739
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 | | 0.698023 |
| 3 6 | 1 1 | 71 | | -0.698020 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025663 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0438 %
Double Excitation Contribution (+/-): 31.0998 % / 68.8563 %
||T1||/||T2|| : 0.0209
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 | | 0.009742 |
| 2 7 | 2 1 | 87 | | -0.006527 |
| 2 7 | 7 1 | 92 | | -0.004519 |
| 3 6 | 1 1 | 71 | | -0.009742 |
| 3 6 | 2 1 | 72 | | 0.006527 |
| 3 6 | 7 1 | 77 | | 0.004519 |
| 6 3 | 1 1 | 40 | | 0.004921 |
| 7 2 | 1 1 | 25 | | -0.004922 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.414921 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.431272 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.336665 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.358213 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.431272 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.358214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.004186
Printed all double excitations greater than 0.199956
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= 0.714746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698866 19.017120
2 0.714400 19.439811
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= 0.714400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698865 19.017088
2 0.714399 19.439778
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.618780155195907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5099 %
Double Excitation Contribution (+/-): 0.4131 % / 1.0771 %
||T1||/||T2|| : 8.1307
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 | | 0.696905 |
| 3 6 | 1 1 | 71 | | 0.696905 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025359 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4051 %
Double Excitation Contribution (+/-): 0.4504 % / 1.1445 %
||T1||/||T2|| : 7.8549
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 | | 0.698145 |
| 3 6 | 1 1 | 71 | | -0.698145 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.025490 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025258
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.698865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698846 19.016580
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.634332387732627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5113 %
Double Excitation Contribution (+/-): 0.4127 % / 1.0761 %
||T1||/||T2|| : 8.1346
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 | | 0.696912 |
| 3 6 | 1 1 | 71 | | 0.696912 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.025351 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.025351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024403
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6983060585
Total MP2 energy: -199.3137017992
Total CC2 energy: -199.3175426776
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8535518 | 23.22632 | 187332.955 | 96.58 |
| ^1Ag | 2 | 0.9032078 | 24.57753 | 198231.201 | 95.63 |
| ^1Ag | 3 | 0.9662066 | 26.29182 | 212057.837 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8121043 | 22.09848 | 178236.298 | 98.97 |
| ^3Ag | 2 | 0.8386732 | 22.82146 | 184067.479 | 98.76 |
| ^3Ag | 3 | 0.9341452 | 25.41938 | 205021.180 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4224583 | 11.49568 | 92718.880 | 97.15 |
| ^1B3u | 2 | 0.7075968 | 19.25469 | 155299.541 | 95.96 |
| ^1B3u | 3 | 0.9169268 | 24.95085 | 201242.166 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3664832 | 9.97251 | 80433.754 | 99.09 |
| ^3B3u | 2 | 0.6901675 | 18.78041 | 151474.253 | 98.58 |
| ^3B3u | 3 | 0.8959787 | 24.38082 | 196644.601 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4224583 | 11.49568 | 92718.880 | 97.15 |
| ^1B2u | 2 | 0.7075968 | 19.25469 | 155299.541 | 95.96 |
| ^1B2u | 3 | 0.9169268 | 24.95085 | 201242.166 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3664832 | 9.97251 | 80433.754 | 99.09 |
| ^3B2u | 2 | 0.6901675 | 18.78041 | 151474.253 | 98.58 |
| ^3B2u | 3 | 0.8959787 | 24.38082 | 196644.601 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8535519 | 23.22633 | 187332.983 | 96.17 |
| ^1B1g | 2 | 0.8535857 | 23.22725 | 187340.405 | 96.36 |
| ^1B1g | 3 | 1.0089357 | 27.45454 | 221435.787 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8386733 | 22.82146 | 184067.505 | 98.76 |
| ^3B1g | 2 | 0.8541082 | 23.24147 | 187455.088 | 98.63 |
| ^3B1g | 3 | 1.0016743 | 27.25695 | 219842.102 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7030051 | 19.12974 | 154291.779 | 96.25 |
| ^1B1u | 2 | 0.7085985 | 19.28195 | 155519.392 | 95.99 |
| ^1B1u | 3 | 0.8516574 | 23.17478 | 186917.195 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6691026 | 18.20721 | 146851.038 | 98.89 |
| ^3B1u | 2 | 0.6827961 | 18.57983 | 149856.419 | 99.29 |
| ^3B1u | 3 | 0.6912532 | 18.80996 | 151712.537 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6041773 | 16.44050 | 132601.591 | 96.11 |
| ^1B2g | 2 | 0.7240926 | 19.70356 | 158919.961 | 95.90 |
| ^1B2g | 3 | 0.7837913 | 21.32805 | 172022.302 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5914828 | 16.09507 | 129815.479 | 98.67 |
| ^3B2g | 2 | 0.6770921 | 18.42461 | 148604.532 | 98.83 |
| ^3B2g | 3 | 0.7796055 | 21.21415 | 171103.631 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6041773 | 16.44050 | 132601.591 | 96.11 |
| ^1B3g | 2 | 0.7240926 | 19.70356 | 158919.961 | 95.90 |
| ^1B3g | 3 | 0.7837913 | 21.32805 | 172022.302 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5914828 | 16.09507 | 129815.479 | 98.67 |
| ^3B3g | 2 | 0.6770921 | 18.42461 | 148604.532 | 98.83 |
| ^3B3g | 3 | 0.7796055 | 21.21415 | 171103.631 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7030052 | 19.12974 | 154291.803 | 96.26 |
| ^1Au | 2 | 0.7056957 | 19.20296 | 154882.312 | 96.38 |
| ^1Au | 3 | 1.1599270 | 31.56322 | 254574.539 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6912539 | 18.80997 | 151712.689 | 98.71 |
| ^3Au | 2 | 0.7063108 | 19.21969 | 155017.302 | 98.62 |
| ^3Au | 3 | 1.1528959 | 31.37189 | 253031.396 | 98.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4639909209
2 ^1Ag -198.4143348581
3 ^1Ag -198.3513360682
1 ^3Ag -198.5054383429
2 ^3Ag -198.4788695262
3 ^3Ag -198.3833974396
1 ^1B3u -198.8950843733
2 ^1B3u -198.6099458979
3 ^1B3u -198.4006158958
1 ^3B3u -198.9510595238
2 ^3B3u -198.6273751926
3 ^3B3u -198.4215639427
1 ^1B2u -198.8950843733
2 ^1B2u -198.6099458979
3 ^1B2u -198.4006158958
1 ^3B2u -198.9510595238
2 ^3B2u -198.6273751926
3 ^3B2u -198.4215639427
1 ^1B1g -198.4639907943
2 ^1B1g -198.4639569780
3 ^1B1g -198.3086069839
1 ^3B1g -198.4788694061
2 ^3B1g -198.4634344454
3 ^3B1g -198.3158683492
1 ^1B1u -198.6145375983
2 ^1B1u -198.6089441811
3 ^1B1u -198.4658852651
1 ^3B1u -198.6484401099
2 ^3B1u -198.6347465850
3 ^3B1u -198.6262894926
1 ^1B2g -198.7133653671
2 ^1B2g -198.5934500485
3 ^1B2g -198.5337513896
1 ^3B2g -198.7260598278
2 ^3B2g -198.6404506028
3 ^3B2g -198.5379371647
1 ^1B3g -198.7133653671
2 ^1B3g -198.5934500485
3 ^1B3g -198.5337513896
1 ^3B3g -198.7260598278
2 ^3B3g -198.6404506028
3 ^3B3g -198.5379371647
1 ^1Au -198.6145374914
2 ^1Au -198.6118469309
3 ^1Au -198.1576157201
1 ^3Au -198.6262887966
2 ^3Au -198.6112318728
3 ^3Au -198.1646467956
Total SCF energy: -198.6983060585
Total RSTAR energy: -199.3175426776
Total CCSD energy: -199.3172873469
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8597864 | 23.39598 | 188701.294 | 96.37 |
| ^1Ag | 2 | 0.9155420 | 24.91316 | 200938.237 | 95.16 |
| ^1Ag | 3 | 0.9709619 | 26.42122 | 213101.501 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8157220 | 22.19692 | 179030.281 | 99.09 |
| ^3Ag | 2 | 0.8447980 | 22.98812 | 185411.724 | 98.92 |
| ^3Ag | 3 | 0.9368269 | 25.49236 | 205609.734 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4233770 | 11.52067 | 92920.500 | 96.80 |
| ^1B3u | 2 | 0.7158221 | 19.47851 | 157104.796 | 95.99 |
| ^1B3u | 3 | 0.9262327 | 25.20407 | 203284.568 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3649562 | 9.93096 | 80098.622 | 99.03 |
| ^3B3u | 2 | 0.6973249 | 18.97518 | 153045.121 | 98.71 |
| ^3B3u | 3 | 0.9033948 | 24.58262 | 198272.249 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4233770 | 11.52067 | 92920.500 | 96.80 |
| ^1B2u | 2 | 0.7158221 | 19.47851 | 157104.796 | 95.99 |
| ^1B2u | 3 | 0.9262327 | 25.20407 | 203284.568 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3649562 | 9.93096 | 80098.622 | 99.03 |
| ^3B2u | 2 | 0.6973249 | 18.97518 | 153045.121 | 98.71 |
| ^3B2u | 3 | 0.9033948 | 24.58262 | 198272.249 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8597866 | 23.39598 | 188701.348 | 95.90 |
| ^1B1g | 2 | 0.8610420 | 23.43014 | 188976.869 | 96.57 |
| ^1B1g | 3 | 1.0176713 | 27.69225 | 223353.037 | 91.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8447942 | 22.98802 | 185410.902 | 98.92 |
| ^3B1g | 2 | 0.8600529 | 23.40323 | 188759.801 | 98.65 |
| ^3B1g | 3 | 1.0124148 | 27.54921 | 222199.366 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7100669 | 19.32190 | 155841.660 | 96.39 |
| ^1B1u | 2 | 0.7191817 | 19.56993 | 157842.141 | 96.22 |
| ^1B1u | 3 | 0.8557336 | 23.28569 | 187811.805 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6689841 | 18.20398 | 146825.035 | 99.13 |
| ^3B1u | 2 | 0.6797751 | 18.49762 | 149193.397 | 99.09 |
| ^3B1u | 3 | 0.6974816 | 18.97944 | 153079.507 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6118013 | 16.64796 | 134274.864 | 96.20 |
| ^1B2g | 2 | 0.7177550 | 19.53111 | 157529.002 | 93.87 |
| ^1B2g | 3 | 0.7921193 | 21.55466 | 173850.093 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5979067 | 16.26987 | 131225.348 | 98.80 |
| ^3B2g | 2 | 0.6735537 | 18.32833 | 147827.958 | 98.59 |
| ^3B2g | 3 | 0.7864057 | 21.39919 | 172596.101 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6118013 | 16.64796 | 134274.864 | 96.20 |
| ^1B3g | 2 | 0.7177550 | 19.53111 | 157529.002 | 93.87 |
| ^1B3g | 3 | 0.7921193 | 21.55466 | 173850.093 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5979067 | 16.26987 | 131225.348 | 98.80 |
| ^3B3g | 2 | 0.6735537 | 18.32833 | 147827.958 | 98.59 |
| ^3B3g | 3 | 0.7864057 | 21.39919 | 172596.101 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7100667 | 19.32190 | 155841.634 | 96.39 |
| ^1Au | 2 | 0.7128808 | 19.39847 | 156459.260 | 96.52 |
| ^1Au | 3 | 1.1705876 | 31.85331 | 256914.270 | 94.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6974783 | 18.97935 | 153078.799 | 98.85 |
| ^3Au | 2 | 0.7133043 | 19.41000 | 156552.201 | 98.78 |
| ^3Au | 3 | 1.1613719 | 31.60254 | 254891.660 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4575009789
2 ^1Ag -198.4017453677
3 ^1Ag -198.3463254567
1 ^3Ag -198.5015653608
2 ^3Ag -198.4724893647
3 ^3Ag -198.3804604576
1 ^1B3u -198.8939103910
2 ^1B3u -198.6014652193
3 ^1B3u -198.3910546957
1 ^3B3u -198.9523311681
2 ^3B3u -198.6199624619
3 ^3B3u -198.4138924990
1 ^1B2u -198.8939103910
2 ^1B2u -198.6014652193
3 ^1B2u -198.3910546957
1 ^3B2u -198.9523311681
2 ^3B2u -198.6199624619
3 ^3B2u -198.4138924990
1 ^1B1g -198.4575007351
2 ^1B1g -198.4562453680
3 ^1B1g -198.2996160214
1 ^3B1g -198.4724931087
2 ^3B1g -198.4572344054
3 ^3B1g -198.3048725310
1 ^1B1u -198.6072204920
2 ^1B1u -198.5981056268
3 ^1B1u -198.4615537931
1 ^3B1u -198.6483032582
2 ^3B1u -198.6375122058
3 ^3B1u -198.6198057846
1 ^1B2g -198.7054860455
2 ^1B2g -198.5995323960
3 ^1B2g -198.5251680342
1 ^3B2g -198.7193806641
2 ^3B2g -198.6437336022
3 ^3B2g -198.5308816390
1 ^1B3g -198.7054860455
2 ^1B3g -198.5995323960
3 ^1B3g -198.5251680342
1 ^3B3g -198.7193806641
2 ^3B3g -198.6437336022
3 ^3B3g -198.5308816390
1 ^1Au -198.6072206101
2 ^1Au -198.6044065003
3 ^1Au -198.1466997907
1 ^3Au -198.6198090119
2 ^3Au -198.6039830288
3 ^3Au -198.1559154788
Total SCF energy: -198.6983060585
Total RSTAR energy: -199.3172873469
Total CC3 energy: -199.3331788703
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8504919 | 23.14306 | 186661.400 | 64.11 |
| ^1Ag | 2 | 0.8766629 | 23.85521 | 192405.268 | 49.94 |
| ^1Ag | 3 | 0.8798915 | 23.94307 | 193113.859 | 22.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8180531 | 22.26036 | 179541.909 | 98.86 |
| ^3Ag | 2 | 0.8462764 | 23.02835 | 185736.194 | 98.62 |
| ^3Ag | 3 | 0.9359813 | 25.46935 | 205424.149 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4229013 | 11.50773 | 92816.113 | 96.21 |
| ^1B3u | 2 | 0.7146768 | 19.44735 | 156853.434 | 94.67 |
| ^1B3u | 3 | 0.9229201 | 25.11393 | 202557.551 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3648776 | 9.92883 | 80081.382 | 98.85 |
| ^3B3u | 2 | 0.6967323 | 18.95905 | 152915.057 | 98.25 |
| ^3B3u | 3 | 0.9007461 | 24.51055 | 197690.910 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4229013 | 11.50773 | 92816.113 | 96.21 |
| ^1B2u | 2 | 0.7146768 | 19.44735 | 156853.434 | 94.67 |
| ^1B2u | 3 | 0.9229201 | 25.11393 | 202557.551 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3648776 | 9.92883 | 80081.382 | 98.85 |
| ^3B2u | 2 | 0.6967323 | 18.95905 | 152915.057 | 98.25 |
| ^3B2u | 3 | 0.9007461 | 24.51055 | 197690.910 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8504905 | 23.14302 | 186661.091 | 56.76 |
| ^1B1g | 2 | 0.8621372 | 23.45995 | 189217.239 | 95.62 |
| ^1B1g | 3 | 0.8766632 | 23.85522 | 192405.331 | 41.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8254259 | 22.46098 | 181160.042 | 33.25 |
| ^3B1g | 2 | 0.8462793 | 23.02843 | 185736.843 | 98.62 |
| ^3B1g | 3 | 0.8666651 | 23.58316 | 190211.004 | 95.72 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7110384 | 19.34834 | 156054.879 | 95.40 |
| ^1B1u | 2 | 0.7206788 | 19.61067 | 158170.719 | 95.16 |
| ^1B1u | 3 | 0.8518999 | 23.18138 | 186970.416 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6702645 | 18.23883 | 147106.056 | 98.98 |
| ^3B1u | 2 | 0.6807761 | 18.52486 | 149413.088 | 98.83 |
| ^3B1u | 3 | 0.6988476 | 19.01661 | 153379.310 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6118494 | 16.64927 | 134285.427 | 95.14 |
| ^1B2g | 2 | 0.7128495 | 19.39762 | 156452.379 | 91.30 |
| ^1B2g | 3 | 0.7925759 | 21.56709 | 173950.300 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5987822 | 16.29369 | 131417.504 | 98.45 |
| ^3B2g | 2 | 0.6705071 | 18.24543 | 147159.297 | 98.05 |
| ^3B2g | 3 | 0.7874716 | 21.42819 | 172830.042 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6118494 | 16.64927 | 134285.427 | 95.14 |
| ^1B3g | 2 | 0.7128495 | 19.39762 | 156452.379 | 91.30 |
| ^1B3g | 3 | 0.7925759 | 21.56709 | 173950.300 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5987822 | 16.29369 | 131417.504 | 98.45 |
| ^3B3g | 2 | 0.6705071 | 18.24543 | 147159.297 | 98.05 |
| ^3B3g | 3 | 0.7874716 | 21.42819 | 172830.042 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7110351 | 19.34825 | 156054.174 | 95.40 |
| ^1Au | 2 | 0.7138596 | 19.42511 | 156674.067 | 95.52 |
| ^1Au | 3 | 1.0418848 | 28.35113 | 228667.276 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6988465 | 19.01658 | 153379.073 | 98.51 |
| ^3Au | 2 | 0.7143987 | 19.43978 | 156792.393 | 98.41 |
| ^3Au | 3 | 0.9818648 | 26.71790 | 215494.404 | 0.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4826869439
2 ^1Ag -198.4565159546
3 ^1Ag -198.4532873777
1 ^3Ag -198.5151257336
2 ^3Ag -198.4869024937
3 ^3Ag -198.3971975687
1 ^1B3u -198.9102775408
2 ^1B3u -198.6185020313
3 ^1B3u -198.4102587530
1 ^3B3u -198.9683012442
2 ^3B3u -198.6364465993
3 ^3B3u -198.4324327993
1 ^1B2u -198.9102775408
2 ^1B2u -198.6185020313
3 ^1B2u -198.4102587530
1 ^3B2u -198.9683012442
2 ^3B2u -198.6364465993
3 ^3B2u -198.4324327993
1 ^1B1g -198.4826883518
2 ^1B1g -198.4710416869
3 ^1B1g -198.4565156707
1 ^3B1g -198.5077529780
2 ^3B1g -198.4868995382
3 ^3B1g -198.4665137608
1 ^1B1u -198.6221405177
2 ^1B1u -198.6125000391
3 ^1B1u -198.4812789653
1 ^3B1u -198.6629143546
2 ^3B1u -198.6524027418
3 ^3B1u -198.6343313049
1 ^1B2g -198.7213294412
2 ^1B2g -198.6203293747
3 ^1B2g -198.5406029772
1 ^3B2g -198.7343966564
2 ^3B2g -198.6626717727
3 ^3B2g -198.5457072512
1 ^1B3g -198.7213294412
2 ^1B3g -198.6203293747
3 ^1B3g -198.5406029772
1 ^3B3g -198.7343966564
2 ^3B3g -198.6626717727
3 ^3B3g -198.5457072512
1 ^1Au -198.6221437309
2 ^1Au -198.6193192900
3 ^1Au -198.2912940897
1 ^3Au -198.6343323877
2 ^3Au -198.6187801552
3 ^3Au -198.3513141126
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 148738.598 37258.766
Date and time (Linux) : Thu Jan 23 06:22:32 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 41 hours 19 minutes 2 seconds
Total wall time used in DALTON: 10 hours 21 minutes 0 seconds
Date and time (Linux) : Thu Jan 23 06:22:32 2020
Host name : nazare013.cluster
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