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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-18.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 20:05:06 2020
Host name : nazare092.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.90000000 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 0.9000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
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: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.618553 0.000000 1.000000 0.000000
IC 8.618553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58638.50 MHz ( 1.955970 cm-1)
@ Nuclear repulsion energy : 45.000000000000 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 2.60 seconds
Total CPU time used in HERMIT: 2.80 seconds
Total wall time used in HERMIT: 0.71 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
-26.413340 -2.104435 -0.721991
Huckel EHT eigenvalues for symmetry : 2
-0.891598
Huckel EHT eigenvalues for symmetry : 3
-0.891598
Huckel EHT eigenvalues for symmetry : 5
-26.409850 -1.326934 -0.393848
Huckel EHT eigenvalues for symmetry : 6
-0.568402
Huckel EHT eigenvalues for symmetry : 7
-0.568402
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:05:06 2020
Host name : nazare092.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
-Implicit frozen core calculation
-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 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -197.912981043 4.47D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986029
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.393265827 1.04D+00 -4.80D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980452
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.426624708 2.68D-01 -3.34D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989085
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.429519558 6.38D-02 -2.89D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986292
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.429716517 7.19D-03 -1.97D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986869
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.429719064 6.91D-04 -2.55D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986812
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.429719089 7.26D-05 -2.56D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986816
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.429719090 7.93D-06 -3.61D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986816
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.429719090 5.93D-07 -3.92D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.429719089713 5.93D-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 -26.37702784 -2.25831308 -0.95392711 0.46592179 0.61009065
1.33815228 1.84288272 2.03760962 2.76435535 4.17733544
4.76058455 5.10685072 5.15749228 5.52958594 7.31077554
11.04817757 11.22130134 11.68362936 12.03058217 14.50094448
14.84793601 15.28901497 15.59556721
2 B3u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108
4.38251665 5.10082556 5.92984929 11.08235306 11.97098245
14.44581221 14.99901451 15.05392379 16.73400657 31.43645153
33.91761033
3 B2u -1.02662281 0.52463420 1.68341719 2.06009030 4.14100108
4.38251665 5.10082556 5.92984929 11.08235306 11.97098245
14.44581221 14.99901451 15.05392379 16.73400657 31.43645153
33.91761033
4 B1g 1.33815228 4.17733544 5.15749228 11.22130134 11.68362936
14.84793601 15.28901497 31.12857262
5 B1u -26.37545747 -1.32171887 0.40499243 0.93192594 1.05620830
1.89596849 1.92491329 2.56120639 3.91908229 4.98600589
5.37931671 5.52119703 5.87496510 6.77367968 8.87205311
11.41615942 12.06724211 13.39761967 14.44619675 15.36947627
15.60080278 15.67935824
6 B2g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195
5.05737022 5.59558851 7.62035851 12.99599751 13.44026032
14.56929791 15.30513301 15.58932097 19.08845454 31.69469532
35.09348789
7 B3g -0.49662765 0.68934967 2.17456580 2.62979546 4.83835195
5.05737022 5.59558851 7.62035851 12.99599751 13.44026032
14.56929791 15.30513301 15.58932097 19.08845454 31.69469532
35.09348789
8 Au 1.89596849 5.37931671 5.87496510 12.06724211 14.44619675
15.60080278 15.67935824 31.48577002
E(LUMO) : 0.40499243 au (symmetry 5)
- E(HOMO) : -0.49662765 au (symmetry 7)
------------------------------------------
gap : 0.90162008 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.643 0.348
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.429719089713
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -243.429719089713
@ Final gradient norm: 0.000000593437
Date and time (Linux) : Wed Jan 22 20:05:07 2020
Host name : nazare092.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 0.7086 -0.0100 0.0025 0.0859 -0.0123 0.0000 0.1569
2 F :s 0.0075 0.6178 0.2572 0.0650 -0.0149 0.0000 0.9012
3 F :s -0.0003 0.0089 -0.0297 -0.8660 0.2319 0.0000 -1.7664
4 F :s -0.0021 -0.0556 0.0475 0.0776 -0.0162 -0.0000 1.6638
5 F :s -0.0025 -0.1024 0.1961 3.0159 -0.3453 0.0000 2.8058
6 F :pz -0.0103 -0.2876 0.6662 -0.1627 -0.1355 -0.0000 -0.1910
7 F :pz 0.0053 -0.0115 -0.0026 0.1498 0.3996 0.0000 -0.5615
8 F :pz 0.0054 0.0756 -0.0395 -0.6898 -2.1041 -0.0000 3.0149
9 F :pz 0.0023 0.0597 -0.0707 0.2405 1.5882 0.0000 -1.0393
10 F :dxx -0.0006 -0.0001 0.0016 -0.0309 0.0039 -0.0051 -0.0579
11 F :dyy -0.0006 -0.0001 0.0016 -0.0309 0.0039 0.0051 -0.0579
12 F :dzz -0.0001 0.0034 -0.0035 -0.0326 0.0076 0.0000 -0.0446
13 F :dxx 0.0006 -0.0050 0.0028 -0.0590 0.0084 -0.0250 -0.1334
14 F :dyy 0.0006 -0.0050 0.0028 -0.0590 0.0084 0.0250 -0.1334
15 F :dzz -0.0011 0.0170 -0.0180 -0.0636 0.0517 -0.0000 -0.1505
16 F :dxx -0.0001 0.0000 -0.0101 -0.5705 0.1613 -0.3127 -1.1265
17 F :dyy -0.0001 0.0000 -0.0101 -0.5705 0.1613 0.3127 -1.1265
18 F :dzz 0.0003 0.0114 -0.0281 -0.5758 0.0916 0.0000 -0.6288
19 F :fxxz -0.0002 0.0003 -0.0005 0.0041 0.0115 0.0013 -0.0129
20 F :fyyz -0.0002 0.0003 -0.0005 0.0041 0.0115 -0.0013 -0.0129
21 F :fzzz -0.0002 -0.0018 0.0017 0.0030 0.0102 0.0000 -0.0148
22 F :fxxz -0.0001 -0.0024 -0.0019 0.0678 0.2182 0.0014 -0.2981
23 F :fyyz -0.0001 -0.0024 -0.0019 0.0678 0.2182 -0.0014 -0.2981
24 F :fzzz -0.0003 -0.0076 0.0031 0.0719 0.2278 0.0000 -0.3441
25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0062 -0.0174
26 F :g500 -0.0003 0.0007 -0.0003 -0.0203 0.0030 -0.0000 -0.0347
27 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 0.0057 -0.0500
28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0062 -0.0174
29 F :g500 -0.0001 -0.0001 0.0001 -0.0218 0.0077 -0.0057 -0.0500
30 F :g500 0.0001 0.0003 -0.0003 -0.0106 0.0014 0.0000 -0.0176
Orbital 8 9 10 11 12 13
1 F :s -0.1622 -0.0544 0.0000 0.2380 -0.3197 -0.0000
2 F :s -0.9582 -0.2692 -0.0000 0.6232 -0.6500 0.0000
3 F :s 1.4593 0.6086 0.0000 -3.7720 4.1415 -0.0000
4 F :s -2.0118 -2.9527 -0.0000 5.7357 -7.1113 0.0000
5 F :s -2.0867 0.4064 -0.0000 2.1097 -1.9889 0.0000
6 F :pz -0.4846 0.1485 0.0000 -0.1564 0.2017 -0.0000
7 F :pz -0.8912 2.0198 -0.0000 -0.3958 -0.5100 0.0000
8 F :pz 4.4323 -7.0454 0.0000 3.9207 3.6002 -0.0000
9 F :pz -0.8221 -0.0048 -0.0000 -0.7103 -0.5311 0.0000
10 F :dxx 0.0494 0.0197 0.0173 -0.0787 0.1456 0.0696
11 F :dyy 0.0494 0.0197 -0.0173 -0.0787 0.1456 -0.0696
12 F :dzz 0.0583 0.0203 -0.0000 -0.1423 0.1152 0.0000
13 F :dxx 0.1028 0.0321 0.0074 -0.2329 0.3320 0.0192
14 F :dyy 0.1028 0.0321 -0.0074 -0.2329 0.3320 -0.0192
15 F :dzz 0.0746 0.0290 0.0000 -0.5157 0.2110 -0.0000
16 F :dxx 0.6703 -0.2186 -0.1271 -1.1729 0.9567 -0.1971
17 F :dyy 0.6703 -0.2186 0.1271 -1.1729 0.9567 0.1971
18 F :dzz 1.0931 1.2602 -0.0000 -0.6500 1.3339 0.0000
19 F :fxxz -0.0235 0.0141 0.0237 -0.0396 -0.0454 -0.0137
20 F :fyyz -0.0235 0.0141 -0.0237 -0.0396 -0.0454 0.0137
21 F :fzzz -0.0198 0.0332 -0.0000 -0.0267 -0.0338 0.0000
22 F :fxxz -0.4475 0.8573 -0.2980 -0.5148 -0.5034 0.1091
23 F :fyyz -0.4475 0.8573 0.2980 -0.5148 -0.5034 -0.1091
24 F :fzzz -0.4939 0.7851 0.0000 -0.5631 -0.5781 0.0000
25 F :g500 0.0189 0.0122 0.0134 -0.0253 0.0539 0.0449
26 F :g500 0.0379 0.0244 0.0000 -0.0506 0.1078 -0.0000
27 F :g500 0.0296 0.0060 0.0097 -0.1071 0.0840 0.0553
28 F :g500 0.0189 0.0122 -0.0134 -0.0253 0.0539 -0.0449
29 F :g500 0.0296 0.0060 -0.0097 -0.1071 0.0840 -0.0553
30 F :g500 0.0187 -0.0028 -0.0000 -0.0519 0.0386 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492
2 F :px -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666
3 F :px -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435
4 F :px -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553
5 F :dxz -0.0052 0.0037 -0.0116 0.0031 -0.0000 0.0999 -0.0312
6 F :dxz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572
7 F :dxz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997
8 F :fxxx -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706
9 F :fxyy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706
10 F :fxzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727
11 F :fxxx -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536
12 F :fxyy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536
13 F :fxzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308
14 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164
15 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164
16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166
Orbital 8 9 10 11
1 F :px 0.0215 -0.0000 -1.3954 4.9783
2 F :px 0.3230 0.0000 0.6258 -2.3764
3 F :px -0.5991 -0.0000 1.5832 -5.4263
4 F :px -0.0168 0.0000 0.2691 -1.0189
5 F :dxz -0.1078 0.0000 0.0581 0.0321
6 F :dxz -0.0066 -0.0000 -0.4876 -0.8412
7 F :dxz 0.5038 0.0000 -0.1476 -0.0508
8 F :fxxx -0.0094 0.0031 -0.0742 0.0079
9 F :fxyy -0.0094 -0.0093 -0.0742 0.0079
10 F :fxzz 0.0453 0.0000 0.1727 0.1580
11 F :fxxx 0.2318 -0.0168 -0.1416 0.5404
12 F :fxyy 0.2318 0.0504 -0.1416 0.5404
13 F :fxzz -0.3772 0.0000 -0.1959 0.4870
14 F :g500 -0.0715 -0.1357 0.2078 0.1362
15 F :g500 -0.0715 0.4070 0.2078 0.1362
16 F :g500 -0.0879 0.0000 -0.0818 0.0811
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6737 -0.2705 -0.1287 -0.6979 0.0000 0.3446 0.5492
2 F :py -0.0010 0.4736 0.1740 -1.5910 -0.0000 -0.0588 -1.2666
3 F :py -0.0121 -2.2596 -0.8905 6.8028 0.0000 0.5853 6.8435
4 F :py -0.0659 1.0178 0.1919 -0.6477 -0.0000 -0.1461 -0.6553
5 F :dyz -0.0052 0.0037 -0.0116 0.0031 0.0000 0.0999 -0.0312
6 F :dyz -0.0158 0.0117 -0.0677 0.0030 0.0000 0.0471 -0.0572
7 F :dyz -0.0176 0.0104 -0.6925 0.0307 -0.0000 -0.4185 0.0997
8 F :fxxy -0.0003 0.0124 0.0022 -0.0320 -0.0398 -0.0157 -0.0706
9 F :fyyy -0.0003 0.0124 0.0022 -0.0320 0.0133 -0.0157 -0.0706
10 F :fyzz 0.0025 0.0101 0.0050 -0.0329 -0.0000 -0.0071 -0.0727
11 F :fxxy -0.0009 0.2389 0.0807 -0.7493 0.4191 -0.0820 -1.0536
12 F :fyyy -0.0009 0.2389 0.0807 -0.7493 -0.1397 -0.0820 -1.0536
13 F :fyzz 0.0055 0.2338 0.0728 -0.7527 -0.0000 -0.3160 -0.9308
14 F :g500 -0.0002 -0.0000 0.0158 0.0008 -0.0073 0.0703 -0.0164
15 F :g500 -0.0002 -0.0000 0.0158 0.0008 0.0024 0.0703 -0.0164
16 F :g500 -0.0013 0.0007 0.0101 0.0021 0.0000 0.0556 -0.0166
Orbital 8 9 10 11
1 F :py 0.0215 -0.0000 -1.3954 4.9783
2 F :py 0.3230 0.0000 0.6258 -2.3764
3 F :py -0.5991 -0.0000 1.5832 -5.4263
4 F :py -0.0168 0.0000 0.2691 -1.0189
5 F :dyz -0.1078 0.0000 0.0581 0.0321
6 F :dyz -0.0066 -0.0000 -0.4876 -0.8412
7 F :dyz 0.5038 0.0000 -0.1476 -0.0508
8 F :fxxy -0.0094 -0.0093 -0.0742 0.0079
9 F :fyyy -0.0094 0.0031 -0.0742 0.0079
10 F :fyzz 0.0453 0.0000 0.1727 0.1580
11 F :fxxy 0.2318 0.0504 -0.1416 0.5404
12 F :fyyy 0.2318 -0.0168 -0.1416 0.5404
13 F :fyzz -0.3772 0.0000 -0.1959 0.4870
14 F :g500 -0.0715 0.4070 0.2078 0.1362
15 F :g500 -0.0715 -0.1357 0.2078 0.1362
16 F :g500 -0.0879 0.0000 -0.0818 0.0811
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0103 0.0346 0.1393 -0.0203 -0.0000 -0.1764 -0.0419
2 F :dxy 0.0500 0.0148 0.0384 -0.1268 0.0000 3.9566 0.6107
3 F :dxy 0.6255 -0.2543 -0.3941 0.0446 0.0000 0.1001 -0.0151
4 F :fxyz -0.0027 0.0474 -0.0275 -0.1428 -0.0000 -0.1176 0.8025
5 F :fxyz -0.0029 -0.5960 0.2182 0.1290 0.0000 0.0337 -0.3214
6 F :g500 -0.0125 0.0268 0.0899 -0.0640 -0.2020 -0.5044 -0.0966
7 F :g500 -0.0125 0.0268 0.0899 -0.0640 0.2020 -0.5044 -0.0966
8 F :g500 -0.0114 0.0195 0.1105 0.4082 -0.0000 -0.4776 0.0179
Orbital 8
1 F :dxy -3.7822
2 F :dxy 15.3124
3 F :dxy -0.4225
5 F :fxyz 0.0172
6 F :g500 -1.6361
7 F :g500 -1.6361
8 F :g500 -1.6295
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7085 -0.0032 -0.0009 -0.0766 -0.0767 0.0000 0.0789
2 F :s 0.0065 0.6647 -0.2505 -0.4291 0.1148 0.0000 0.3331
3 F :s 0.0005 0.0039 0.3112 0.7169 1.3754 -0.0000 0.1004
4 F :s -0.0028 0.0244 -1.4474 2.6040 0.4331 0.0000 -8.1507
5 F :s -0.0030 0.0691 -6.2067 -8.2430 -16.5698 0.0000 -2.2315
6 F :pz -0.0107 0.2503 0.0501 0.6269 -0.4471 0.0000 0.7542
7 F :pz 0.0066 -0.0024 -0.1737 0.2270 -0.0833 0.0000 -1.1586
8 F :pz 0.0047 -0.0502 2.3287 -2.0727 1.6348 -0.0000 11.5904
9 F :pz 0.0027 -0.0376 3.0346 1.4213 4.6602 -0.0000 1.5791
10 F :dxx -0.0005 0.0024 0.0040 0.0208 0.0392 0.0012 -0.0088
11 F :dyy -0.0005 0.0024 0.0040 0.0208 0.0392 -0.0012 -0.0088
12 F :dzz -0.0002 -0.0002 -0.0122 0.0407 0.0159 -0.0000 -0.0757
13 F :dxx 0.0006 0.0012 0.0093 0.0537 0.0947 0.0407 -0.0329
14 F :dyy 0.0006 0.0012 0.0093 0.0537 0.0947 -0.0407 -0.0329
15 F :dzz -0.0008 -0.0028 0.0634 0.0388 0.1277 0.0000 0.1341
16 F :dxx 0.0002 0.0069 0.2245 0.7327 1.2582 0.4850 -0.3098
17 F :dyy 0.0002 0.0069 0.2245 0.7327 1.2582 -0.4850 -0.3098
18 F :dzz 0.0001 -0.0017 -0.5526 1.4531 0.5063 0.0000 -3.6112
19 F :fxxz -0.0003 0.0001 -0.0011 0.0008 -0.0018 0.0024 -0.0118
20 F :fyyz -0.0003 0.0001 -0.0011 0.0008 -0.0018 -0.0024 -0.0118
22 F :fxxz -0.0001 0.0022 -0.1036 0.1015 -0.0771 -0.0139 -0.5769
23 F :fyyz -0.0001 0.0022 -0.1036 0.1015 -0.0771 0.0139 -0.5769
24 F :fzzz 0.0001 0.0032 -0.0037 0.0213 0.0177 0.0000 -0.1948
25 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 -0.0098 0.0050
26 F :g500 -0.0002 0.0007 0.0086 0.0133 0.0314 -0.0000 0.0100
27 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 -0.0066 -0.0260
28 F :g500 -0.0001 0.0004 0.0043 0.0066 0.0157 0.0098 0.0050
29 F :g500 -0.0001 0.0006 -0.0020 0.0198 0.0199 0.0066 -0.0260
30 F :g500 -0.0000 0.0001 -0.0142 0.0215 -0.0009 -0.0000 -0.0662
Orbital 8 9 10 11 12
1 F :s -0.2262 0.0543 0.0003 0.0000 0.3928
2 F :s -1.3468 0.2258 0.0034 0.0000 0.8329
3 F :s 3.2957 1.1936 -1.5288 -0.0000 -7.3078
4 F :s -2.5174 -20.6646 -4.5248 0.0000 10.4969
5 F :s -18.1313 -5.0190 4.3224 0.0000 13.2529
6 F :pz 0.0475 -0.4033 0.6101 0.0000 -0.0819
7 F :pz 0.0239 -6.4722 -5.6360 0.0000 -0.2297
8 F :pz 2.0664 41.5348 24.3040 -0.0000 -0.8849
9 F :pz 3.8789 2.1611 -1.1358 -0.0000 -2.3171
10 F :dxx 0.0853 0.0131 -0.0090 -0.0799 -0.1745
11 F :dyy 0.0853 0.0131 -0.0090 0.0799 -0.1745
12 F :dzz 0.0592 -0.1224 -0.0101 -0.0000 -0.1810
13 F :dxx 0.2390 -0.0102 -0.0862 -0.0082 -0.5572
14 F :dyy 0.2390 -0.0102 -0.0862 0.0082 -0.5572
15 F :dzz 0.2725 0.4092 -0.1765 0.0000 -0.6127
16 F :dxx 2.5002 -0.5812 -1.4894 0.3722 -2.7119
17 F :dyy 2.5002 -0.5812 -1.4894 -0.3722 -2.7119
18 F :dzz 1.2481 -7.5037 -3.3301 0.0000 -1.9999
19 F :fxxz -0.0013 -0.0782 -0.0821 0.0106 0.0060
20 F :fyyz -0.0013 -0.0782 -0.0821 -0.0106 0.0060
21 F :fzzz -0.0072 -0.0262 -0.0336 -0.0000 0.0136
22 F :fxxz -0.0726 -2.7387 -2.0242 -0.1208 -0.0028
23 F :fyyz -0.0726 -2.7387 -2.0242 0.1208 -0.0028
24 F :fzzz 0.0439 -1.9315 -2.3860 0.0000 -0.0336
25 F :g500 0.0346 0.0217 -0.0135 -0.0519 -0.0692
26 F :g500 0.0693 0.0433 -0.0271 -0.0000 -0.1384
27 F :g500 0.0533 -0.0283 0.0017 -0.0411 -0.1305
28 F :g500 0.0346 0.0217 -0.0135 0.0519 -0.0692
29 F :g500 0.0533 -0.0283 0.0017 0.0411 -0.1305
30 F :g500 0.0161 -0.1488 -0.0143 -0.0000 -0.0711
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7734 -0.3307 0.6027 -0.1784 0.0000 -0.4090 0.5075
2 F :px 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864
3 F :px 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113
4 F :px 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353
5 F :dxz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257
6 F :dxz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418
7 F :dxz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029
8 F :fxxx 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451
9 F :fxyy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451
10 F :fxzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860
11 F :fxxx 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014
12 F :fxyy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014
13 F :fxzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123
14 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260
15 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260
16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326
Orbital 8 9 10 11
1 F :px 0.0420 0.0000 -2.6515 4.3322
2 F :px 0.2136 -0.0000 1.2336 -1.7679
3 F :px -2.1609 -0.0000 1.8068 -5.9010
4 F :px -0.3359 0.0000 0.1669 -0.8761
5 F :dxz 0.2548 0.0000 0.1311 -0.1004
6 F :dxz -0.2205 -0.0000 0.7978 1.7912
7 F :dxz 1.8444 -0.0000 1.3137 0.4695
8 F :fxxx -0.0173 0.0144 -0.0562 -0.0003
9 F :fxyy -0.0173 -0.0431 -0.0562 -0.0003
10 F :fxzz 0.0454 0.0000 0.0691 0.0957
11 F :fxxx 0.1774 0.0149 -0.1952 0.5835
12 F :fxyy 0.1774 -0.0447 -0.1952 0.5835
13 F :fxzz -1.1278 0.0000 -1.0256 0.3547
14 F :g500 0.1425 -0.1561 -0.2067 -0.2804
15 F :g500 0.1425 0.4682 -0.2067 -0.2804
16 F :g500 0.1674 0.0000 0.2139 -0.1166
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7734 -0.3307 0.6027 -0.1784 -0.0000 -0.4090 0.5075
2 F :py 0.0003 0.5689 1.2671 -2.0801 -0.0000 0.9221 -1.8864
3 F :py 0.0128 -2.5935 -5.1093 9.0510 0.0000 -4.1116 9.6113
4 F :py 0.1072 2.1087 1.4749 -0.2002 -0.0000 1.1704 -0.3353
5 F :dyz 0.0012 -0.0024 -0.0193 -0.0113 0.0000 0.0144 0.0257
6 F :dyz 0.0036 0.0165 0.0217 0.0362 -0.0000 0.3014 0.2418
7 F :dyz -0.0004 -0.1189 -1.1764 -2.3747 -0.0000 -1.5898 -2.3029
8 F :fxxy 0.0004 0.0120 0.0263 -0.0186 -0.0414 0.0582 -0.0451
9 F :fyyy 0.0004 0.0120 0.0263 -0.0186 0.0138 0.0582 -0.0451
10 F :fyzz 0.0002 0.0105 0.0159 -0.0389 -0.0000 0.0261 -0.0860
11 F :fxxy 0.0018 0.2644 0.5720 -0.8679 0.4925 0.6822 -1.2014
12 F :fyyy 0.0018 0.2644 0.5720 -0.8679 -0.1642 0.6822 -1.2014
13 F :fyzz 0.0019 0.2993 0.7497 -0.6138 -0.0000 1.3431 -0.3123
14 F :g500 -0.0002 0.0001 0.0033 0.0139 0.0030 0.0137 0.0260
15 F :g500 -0.0002 0.0001 0.0033 0.0139 -0.0010 0.0137 0.0260
16 F :g500 0.0001 -0.0039 -0.0157 -0.0166 0.0000 -0.0442 -0.0326
Orbital 8 9 10 11
1 F :py 0.0420 0.0000 -2.6515 4.3322
2 F :py 0.2136 -0.0000 1.2336 -1.7679
3 F :py -2.1609 -0.0000 1.8068 -5.9010
4 F :py -0.3359 0.0000 0.1669 -0.8761
5 F :dyz 0.2548 0.0000 0.1311 -0.1004
6 F :dyz -0.2205 -0.0000 0.7978 1.7912
7 F :dyz 1.8444 -0.0000 1.3137 0.4695
8 F :fxxy -0.0173 -0.0431 -0.0562 -0.0003
9 F :fyyy -0.0173 0.0144 -0.0562 -0.0003
10 F :fyzz 0.0454 0.0000 0.0691 0.0957
11 F :fxxy 0.1774 -0.0447 -0.1952 0.5835
12 F :fyyy 0.1774 0.0149 -0.1952 0.5835
13 F :fyzz -1.1278 0.0000 -1.0256 0.3547
14 F :g500 0.1425 0.4682 -0.2067 -0.2804
15 F :g500 0.1425 -0.1561 -0.2067 -0.2804
16 F :g500 0.1674 0.0000 0.2139 -0.1166
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0025 0.1598 -0.0404 -0.0000 0.1149 -0.1273 -0.1637
2 F :dxy 0.0813 0.0164 0.0291 0.0000 -2.8165 1.5951 2.6952
3 F :dxy 0.9701 -0.7445 -0.4150 0.0000 -0.2695 -0.2789 0.0628
4 F :fxyz 0.0048 -0.0212 -0.0786 -0.0000 0.0929 -0.6957 0.4760
5 F :fxyz -0.0277 0.2416 1.1242 0.0000 0.2955 0.7986 0.0012
6 F :g500 -0.0197 0.1038 -0.0230 -0.2063 0.4146 -0.1507 -0.2942
7 F :g500 -0.0197 0.1038 -0.0230 0.2063 0.4146 -0.1507 -0.2942
8 F :g500 -0.0132 0.0823 -0.0251 -0.0000 -0.0562 -0.5612 -0.6867
Orbital 8
1 F :dxy -3.7974
2 F :dxy 15.3500
3 F :dxy -0.4921
5 F :fxyz -0.0209
6 F :g500 -1.6324
7 F :g500 -1.6324
8 F :g500 -1.6331
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Wed Jan 22 20:05:07 2020
Host name : nazare092.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3770
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3755
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -198.9597309696641219
Iter. 1: Coupled cluster CC2 energy : -198.9597010988658212
Iter. 2: Coupled cluster CC2 energy : -198.9619816436636768
Iter. 3: Coupled cluster CC2 energy : -198.9621872325243999
Iter. 4: Coupled cluster CC2 energy : -198.9621304984526660
Iter. 5: Coupled cluster CC2 energy : -198.9621296994357067
Iter. 6: Coupled cluster CC2 energy : -198.9621305234192619
Iter. 7: Coupled cluster CC2 energy : -198.9621306230392577
Iter. 8: Coupled cluster CC2 energy : -198.9621306082418357
Iter. 9: Coupled cluster CC2 energy : -198.9621306082272554
CC2 energy converged to within 0.10D-07 is -198.962130608227
Final 2-norm of the CC vector function: 1.92736829D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4297190897
Total MP2 energy: -198.9597309697
Total CC2 energy: -198.9621306082
+--------------------------------------------+
! 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: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7951572383 21.6373291196
2 0.8577895333 23.3416405630
3 1.0232611169 27.8443513999
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.166973369896283
@@ 1 2 -198.104341074888424
@@ 1 3 -197.938869491295435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0993 %
Double Excitation Contribution : 2.9007 %
||T1||/||T2|| : 5.7857
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 | 113 | | 0.693214 |
| 7 7 | 1 1 | 128 | | -0.693214 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.034070 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.034070 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.046375 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.046375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3084 %
Double Excitation Contribution : 3.6916 %
||T1||/||T2|| : 5.1077
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 | 113 | | 0.678613 |
| 7 7 | 1 1 | 128 | | 0.678613 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048051 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.079360 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.048051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.038427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6357 %
Double Excitation Contribution : 3.3643 %
||T1||/||T2|| : 5.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.041041 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.052348 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.052348 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.044894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036684
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7585944128 20.6424040250
2 0.7808899846 21.2490973959
3 0.9750841708 26.5333900095
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.203536195474101
@@ 1 2 -198.181240623653849
@@ 1 3 -197.987046437397879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0629 %
Double Excitation Contribution (+/-): 0.4281 % / 0.5091 %
||T1||/||T2|| : 10.2814
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 | 113 | | 0.684635 |
| 7 7 | 1 1 | 128 | | 0.684635 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9243 %
Double Excitation Contribution (+/-): 0.3298 % / 0.7459 %
||T1||/||T2|| : 9.5897
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 | 113 | | -0.696497 |
| 7 7 | 1 1 | 128 | | 0.696497 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.037940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.3957 % / 0.7484 %
||T1||/||T2|| : 9.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.960655 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025892 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025892 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5214159710 14.1884503195
2 0.8307930026 22.6070275925
3 1.0271345278 27.9497522712
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.440714637248306
@@ 2 2 -198.131337605634002
@@ 2 3 -197.934996080430665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4493 %
Double Excitation Contribution : 3.5507 %
||T1||/||T2|| : 5.2118
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 | 81 | | 0.966399 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.057392 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.042091 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041078 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.067215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5851 %
Double Excitation Contribution : 2.4149 %
||T1||/||T2|| : 6.3569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.881563 |
| 5 6 | 3 1 | 83 | | -0.391372 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.033752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2199 %
Double Excitation Contribution : 4.7801 %
||T1||/||T2|| : 4.4632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.948926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.051677 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.057562 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.049864 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.059599 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055558 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.044658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195161
Printed all double excitations greater than 0.043727
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4969540096 13.5228064886
2 0.7775764094 21.1589304289
3 1.0016451221 27.2561502603
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.465176598674958
@@ 2 2 -198.184554198824827
@@ 2 3 -197.960485486098008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8223 %
Double Excitation Contribution (+/-): 0.3848 % / 0.7929 %
||T1||/||T2|| : 9.1604
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 | 81 | | 0.958118 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.024633 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.027216 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.030460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1676 %
Double Excitation Contribution (+/-): 0.2566 % / 0.5757 %
||T1||/||T2|| : 10.9152
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 | 81 | | -0.212242 |
| 5 6 | 2 1 | 82 | | 0.865790 |
| 5 6 | 3 1 | 83 | | -0.404433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.004314 |
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005540 |
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.007583 |
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.004316 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004121 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (+) 4630 | -0.003951 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005560 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (+) 8180 | 0.003951 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005560 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.004707 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.007540 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.005562 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.007448 |
| 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.006085 |
| 2 5 1 5 | 9 15 2 1 | 24 99 | (-) 11392 | -0.004913 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.013115 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016174 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (+) 11489 | -0.005547 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.006549 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.006196 |
| 2 5 1 5 | 14 18 1 1 | 14 102 | (-) 11730 | 0.003764 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.003993 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | -0.004776 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | -0.004374 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | -0.004987 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.006782 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.011367 |
| 1 5 2 5 | 18 15 1 1 | 48 99 | (+) 11416 | -0.003977 |
| 1 5 2 5 | 19 15 1 1 | 49 99 | (-) 11417 | -0.005337 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.006231 |
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | 0.005383 |
| 1 5 2 5 | 26 16 1 1 | 56 100 | (+) 11540 | 0.004929 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.004899 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | 0.005334 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | 0.005887 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | -0.005591 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | 0.004409 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | -0.004090 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | 0.005257 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | -0.005763 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (+) 12000 | 0.003695 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | -0.004205 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.009367 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.010825 |
| 4 5 3 5 | 7 15 1 1 | 64 99 | (+) 11432 | 0.004421 |
| 4 5 3 5 | 7 15 1 1 | 64 99 | (-) 11432 | -0.005002 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | 0.005882 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | -0.004172 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.006675 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004737 |
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.007460 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | (+) 11557 | 0.005803 |
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.009023 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | (+) 11559 | 0.006235 |
| 6 5 5 5 | 12 16 1 1 | 77 100 | (+) 11561 | -0.004069 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.014658 |
| 5 5 6 5 | 26 15 1 1 | 106 99 | (-) 11474 | 0.006035 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.006575 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.003730 |
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.005395 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | -0.006239 |
| 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | 0.004132 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | 0.006710 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | -0.007272 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.004612 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | -0.004333 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | 0.004888 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005334 |
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.007139 |
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.008022 |
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.003926 |
| 7 3 6 1 | 4 14 1 2 | 58 29 | (+) 18882 | -0.004091 |
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.006902 |
| 6 5 1 1 | 11 11 2 2 | 26 39 | (+) 30650 | -0.004506 |
| 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.005826 |
| 6 5 1 1 | 12 11 2 2 | 27 39 | (-) 30651 | 0.004631 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007516 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.011345 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.009020 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.009582 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004786 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.004258 |
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | -0.005872 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.005781 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.014884 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.007893 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | -0.008065 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.008591 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.008147 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.007448 |
| 5 5 2 1 | 12 12 1 2 | 42 40 | (-) 30782 | -0.004350 |
| 5 5 2 1 | 24 12 1 2 | 54 40 | (+) 30794 | -0.003699 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.006502 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.003849 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.005080 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.003784 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.004031 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.009624 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.005478 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.006830 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.007886 |
| 1 5 6 1 | 17 11 1 2 | 98 39 | (+) 30722 | 0.003960 |
| 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.004513 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007437 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.004028 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | 0.003842 |
| 4 5 7 1 | 8 9 1 2 | 116 37 | (-) 30508 | -0.003742 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.008687 |
| 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.004761 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.004481 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008871 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.004600 |
| 5 1 2 5 | 10 16 1 1 | 40 102 | (-) 37972 | -0.004322 |
| 5 1 2 5 | 2 21 1 1 | 32 107 | (-) 38544 | 0.004630 |
| 5 1 2 5 | 21 27 1 1 | 51 113 | (-) 39259 | 0.004515 |
| 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.004159 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004473 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.003649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5228 %
Double Excitation Contribution (+/-): 0.4696 % / 1.0076 %
||T1||/||T2|| : 8.1667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.903808 |
| 2 1 | 1 2 | 16 | | 0.217569 |
| 5 6 | 3 1 | 83 | | -0.253927 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.026130 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.027125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024308
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5214159710 14.1884503195
2 0.8307930026 22.6070275925
3 1.0271345278 27.9497522712
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.440714637248277
@@ 3 2 -198.131337605634002
@@ 3 3 -197.934996080430636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4493 %
Double Excitation Contribution : 3.5507 %
||T1||/||T2|| : 5.2118
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 | 89 | | 0.966399 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.042091 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041078 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.057392 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.067215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5851 %
Double Excitation Contribution : 2.4149 %
||T1||/||T2|| : 6.3569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.881563 |
| 5 7 | 3 1 | 91 | | -0.391372 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.033752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2199 %
Double Excitation Contribution : 4.7801 %
||T1||/||T2|| : 4.4632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.948926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.051677 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.049864 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.057562 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.044658 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.059599 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195161
Printed all double excitations greater than 0.043727
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4969540096 13.5228064886
2 0.7775764094 21.1589304289
3 1.0016451221 27.2561502603
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.465176598674987
@@ 3 2 -198.184554198824827
@@ 3 3 -197.960485486098008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8223 %
Double Excitation Contribution (+/-): 0.3848 % / 0.7929 %
||T1||/||T2|| : 9.1604
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 | 89 | | 0.958118 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.027216 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.030460 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.024633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1676 %
Double Excitation Contribution (+/-): 0.2566 % / 0.5757 %
||T1||/||T2|| : 10.9152
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 | 89 | | -0.212242 |
| 5 7 | 2 1 | 90 | | 0.865790 |
| 5 7 | 3 1 | 91 | | -0.404433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.007583 |
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005540 |
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.004316 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (+) 4346 | 0.003951 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005560 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004121 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (+) 5766 | 0.003951 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005560 |
| 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.004314 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.009367 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.010825 |
| 3 5 1 5 | 10 25 2 1 | 25 109 | (+) 12553 | 0.004421 |
| 3 5 1 5 | 10 25 2 1 | 25 109 | (-) 12553 | -0.005002 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.006231 |
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | 0.005383 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.006196 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.004899 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.006782 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.011367 |
| 4 5 2 5 | 2 26 1 1 | 32 110 | (+) 12676 | 0.004929 |
| 1 5 3 5 | 1 25 1 1 | 39 109 | (+) 12567 | -0.003977 |
| 1 5 3 5 | 2 25 1 1 | 40 109 | (-) 12568 | -0.005337 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.006675 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004737 |
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.007460 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | (+) 12708 | 0.005803 |
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.009023 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005334 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | (+) 12710 | 0.006235 |
| 7 5 5 5 | 3 26 1 1 | 68 110 | (+) 12712 | -0.004069 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.004612 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016174 |
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.006549 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.004707 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.007540 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.005562 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.007448 |
| 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.006085 |
| 5 5 7 5 | 28 24 1 1 | 116 108 | (-) 12528 | -0.004913 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.014658 |
| 5 5 7 5 | 9 25 1 1 | 97 109 | (-) 12625 | 0.006035 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.006575 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.003730 |
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.005395 |
| 5 5 7 5 | 18 27 1 1 | 106 111 | (-) 12866 | 0.003764 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.003993 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | -0.005334 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | 0.005257 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | -0.005763 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (+) 13121 | 0.003695 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | -0.004205 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | 0.005887 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | -0.005591 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | 0.004409 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | -0.004090 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | 0.005882 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | -0.004172 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | -0.007272 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | 0.004888 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | -0.006239 |
| 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | 0.004132 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | -0.004776 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | -0.004374 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | -0.004987 |
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.008022 |
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.003926 |
| 3 1 2 2 | 10 20 1 1 | 26 50 | (+) 20614 | -0.004091 |
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.006902 |
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.007139 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.013115 |
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | -0.006710 |
| 8 5 5 6 | 7 18 1 1 | 53 98 | (+) 24673 | 0.005547 |
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | 0.004333 |
| 7 5 1 1 | 10 21 1 2 | 10 49 | (+) 31794 | -0.004506 |
| 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.005826 |
| 7 5 1 1 | 11 21 1 2 | 11 49 | (-) 31795 | 0.004631 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007516 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.008591 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.008147 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.007448 |
| 7 5 1 1 | 11 22 1 2 | 11 50 | (-) 31911 | -0.004350 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.011345 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.009020 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.009582 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004786 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.004258 |
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | -0.005872 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.005781 |
| 8 5 2 1 | 8 22 1 2 | 38 50 | (+) 31938 | -0.003699 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.003784 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.004031 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.014884 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.007893 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | -0.008065 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.007886 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007437 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.006502 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.003849 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.005080 |
| 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.004513 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.009624 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.004028 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | 0.003842 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.005478 |
| 1 5 7 1 | 11 19 1 2 | 100 47 | (-) 31652 | -0.003742 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.008687 |
| 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.004761 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.004481 |
| 7 1 1 5 | 9 26 2 1 | 24 112 | (-) 39116 | -0.004322 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005263 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008871 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.004600 |
| 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.004159 |
| 7 2 1 6 | 1 4 2 1 | 16 117 | (-) 39688 | 0.004630 |
| 8 2 2 6 | 5 10 1 1 | 35 123 | (-) 40403 | 0.004515 |
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.006830 |
| 4 5 5 2 | 2 15 1 1 | 48 45 | (+) 46548 | -0.003960 |
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.003649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5228 %
Double Excitation Contribution (+/-): 0.4696 % / 1.0076 %
||T1||/||T2|| : 8.1667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.903808 |
| 3 1 | 1 2 | 16 | | 0.217569 |
| 5 7 | 3 1 | 91 | | -0.253927 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.026130 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.027125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024308
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7948499908 21.6289684892
2 0.7951575268 21.6373369705
3 1.0999026429 29.9298734084
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.167280617419379
@@ 4 2 -198.166973081380007
@@ 4 3 -197.862227965369385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7944 %
Double Excitation Contribution : 3.2056 %
||T1||/||T2|| : 5.4950
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 | 70 | | 0.691539 |
| 7 6 | 1 1 | 55 | | -0.691505 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042138 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.042138 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.042141 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.042140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6023 %
Double Excitation Contribution : 3.3977 %
||T1||/||T2|| : 5.3321
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 | 70 | | 0.691474 |
| 7 6 | 1 1 | 55 | | 0.691402 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.047985 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044516 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.047990 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.044521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1807 %
Double Excitation Contribution : 4.8193 %
||T1||/||T2|| : 4.4441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.686792 |
| 3 2 | 1 1 | 17 | | 0.686861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.009546 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.010175 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.009369 |
| 8 2 6 1 | 2 1 1 1 | 82 1 | 82 | -0.009639 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 3481 | 0.009368 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 4641 | 0.010173 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 3511 | -0.010870 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | 4439 | -0.012797 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 4466 | -0.010870 |
| 8 1 6 2 | 2 9 1 1 | 82 39 | 4490 | 0.008823 |
| 3 5 1 6 | 1 10 1 1 | 1 90 | 10325 | -0.009638 |
| 4 5 2 6 | 1 10 1 1 | 31 90 | 10355 | 0.008825 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | 15813 | -0.018260 |
| 4 1 1 1 | 7 2 1 2 | 7 29 | 15815 | 0.014933 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | 17913 | -0.032326 |
| 4 1 1 1 | 7 27 1 2 | 7 54 | 17915 | -0.014157 |
| 3 1 2 1 | 4 27 1 2 | 20 54 | 17928 | -0.033246 |
| 3 1 2 1 | 6 27 1 2 | 22 54 | 17930 | -0.013784 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | 15756 | -0.020817 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | 15757 | -0.014997 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | 15760 | -0.013666 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.041189 |
| 2 1 3 1 | 3 2 1 2 | 34 29 | 15842 | 0.018299 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | 17943 | -0.018258 |
| 2 1 3 1 | 6 27 1 2 | 37 54 | 17945 | 0.014932 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | -0.037803 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | 15857 | 0.016494 |
| 7 1 6 1 | 5 1 1 2 | 59 28 | 15783 | -0.033250 |
| 7 1 6 1 | 7 1 1 2 | 61 28 | 15785 | -0.013785 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | 17886 | -0.020815 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | 17887 | -0.014995 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | 17890 | -0.013664 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | -0.037802 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | 17972 | 0.016493 |
| 6 1 7 1 | 5 1 1 2 | 74 28 | 15798 | -0.032329 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | 15800 | -0.014159 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.041187 |
| 6 1 7 1 | 10 27 1 2 | 79 54 | 17987 | 0.018297 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.010599 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | 43388 | 0.009829 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | 43403 | 0.008865 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.010596 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | 41243 | 0.008864 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | 41258 | 0.009828 |
| 8 1 1 5 | 1 8 1 1 | 1 94 | 46653 | -0.010903 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.043383 |
| 7 1 2 5 | 9 7 1 1 | 25 93 | 46593 | -0.022563 |
| 7 1 2 5 | 11 7 1 1 | 27 93 | 46595 | 0.019756 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.043447 |
| 7 1 2 5 | 9 8 1 1 | 25 94 | 46677 | -0.026521 |
| 7 1 2 5 | 10 8 1 1 | 26 94 | 46678 | -0.021997 |
| 7 1 2 5 | 12 8 1 1 | 28 94 | 46680 | 0.011310 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.036081 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | 46692 | -0.023266 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | 46693 | -0.018848 |
| 6 1 3 5 | 12 8 1 1 | 43 94 | 46695 | 0.009424 |
| 4 1 5 5 | 5 7 1 1 | 51 93 | 46619 | -0.028870 |
| 4 1 5 5 | 6 7 1 1 | 52 93 | 46620 | 0.012374 |
| 3 1 6 5 | 12 7 1 1 | 66 93 | 46634 | -0.023607 |
| 3 1 6 5 | 13 7 1 1 | 67 93 | 46635 | 0.010090 |
| 2 1 7 5 | 10 6 1 1 | 79 92 | 46563 | -0.012764 |
| 2 1 7 5 | 11 6 1 1 | 80 92 | 46564 | -0.016314 |
| 2 1 7 5 | 12 6 1 1 | 81 92 | 46565 | 0.019747 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | 46649 | -0.024673 |
| 8 2 1 6 | 4 6 2 1 | 12 119 | 48764 | -0.023606 |
| 8 2 1 6 | 5 6 2 1 | 13 119 | 48765 | 0.010088 |
| 8 2 1 6 | 1 7 1 1 | 1 120 | 48837 | -0.026517 |
| 8 2 1 6 | 2 7 1 1 | 2 120 | 48838 | -0.021995 |
| 8 2 1 6 | 4 7 1 1 | 4 120 | 48840 | 0.011309 |
| 7 2 2 6 | 11 6 1 1 | 27 119 | 48779 | -0.028868 |
| 7 2 2 6 | 12 6 1 1 | 28 119 | 48780 | 0.012373 |
| 6 2 3 6 | 9 5 1 1 | 40 118 | 48708 | -0.012763 |
| 6 2 3 6 | 10 5 1 1 | 41 118 | 48709 | -0.016313 |
| 6 2 3 6 | 11 5 1 1 | 42 118 | 48710 | 0.019745 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | 48794 | -0.024671 |
| 6 2 3 6 | 15 6 1 1 | 46 119 | 48798 | -0.010901 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.043377 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.036075 |
| 2 2 7 6 | 1 5 1 1 | 70 118 | 48738 | -0.022559 |
| 2 2 7 6 | 3 5 1 1 | 72 118 | 48740 | 0.019755 |
| 2 2 7 6 | 1 6 1 1 | 70 119 | 48822 | -0.023263 |
| 2 2 7 6 | 2 6 1 1 | 71 119 | 48823 | -0.018846 |
| 2 2 7 6 | 4 6 1 1 | 73 119 | 48825 | 0.009422 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.043441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.008781
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7808900448 21.2490990356
2 0.7953075870 21.6414203162
3 1.0921860065 29.7198930504
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.181240563395704
@@ 4 2 -198.166823021183006
@@ 4 3 -197.869944601770442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9243 %
Double Excitation Contribution (+/-): 0.3298 % / 0.7459 %
||T1||/||T2|| : 9.5897
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 | 70 | | 0.696500 |
| 7 6 | 1 1 | 55 | | 0.696495 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.004838 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004843 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006818 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004783 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | 0.004837 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006818 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004782 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004843 |
| 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | -0.004239 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004975 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004975 |
| 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | -0.004239 |
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004249 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | 0.007113 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.005139 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.005139 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006050 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006050 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007113 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013101 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013543 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008046 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006942 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006333 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009826 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006754 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009353 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012152 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006700 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008100 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019838 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008909 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006434 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007346 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018099 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.009747 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.008193 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005065 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014559 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | 0.008968 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007537 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006434 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007346 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019839 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008909 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013100 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013543 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008047 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006942 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005064 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014559 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008968 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007537 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006333 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009826 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006754 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009747 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009353 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012152 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006700 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008100 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018100 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.008193 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006194 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.013337 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.013269 |
| 8 5 1 1 | 4 26 2 2 | 12 54 | (+) 43304 | -0.007358 |
| 8 5 1 1 | 4 26 2 2 | 12 54 | (-) 43304 | 0.006892 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.006328 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.007091 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.007677 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007232 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006615 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.004450 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.005920 |
| 7 5 2 1 | 7 28 1 1 | 23 28 | (+) 41131 | 0.005083 |
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | -0.007292 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007567 |
| 7 5 2 1 | 11 1 1 2 | 27 29 | (-) 41219 | 0.004152 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.009365 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.008443 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007747 |
| 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004553 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006194 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.013337 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.013269 |
| 4 5 5 1 | 5 28 1 1 | 51 28 | (+) 41159 | -0.007358 |
| 4 5 5 1 | 5 28 1 1 | 51 28 | (-) 41159 | 0.006892 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.006328 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.007091 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.009365 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | 0.008443 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007747 |
| 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004553 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.007808 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004698 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.007677 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | 0.007232 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006615 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.004451 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.005920 |
| 3 5 6 1 | 14 25 1 2 | 68 53 | (+) 43276 | 0.005083 |
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.007292 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007567 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.007808 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004698 |
| 2 5 7 1 | 3 26 1 2 | 72 54 | (-) 43364 | 0.004153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.004149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8317 %
Double Excitation Contribution (+/-): 0.3471 % / 0.8212 %
||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 | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.698876 |
| 7 6 | 1 1 | 55 | | 0.698887 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023059 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
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 : 29.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3391 %
Double Excitation Contribution (+/-): 0.5173 % / 1.1437 %
||T1||/||T2|| : 7.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695371 |
| 3 2 | 1 1 | 17 | | 0.695401 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 3 1 1 1 | 83 1 | (+) 83 | -0.005807 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.021783 |
| 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.011071 |
| 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | -0.008711 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.005512 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006596 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.005512 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.021782 |
| 3 5 1 6 | 1 11 1 1 | 1 91 | (+) 10441 | -0.005807 |
| 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.011071 |
| 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | -0.008711 |
| 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005339 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006509 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009183 |
| 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.007516 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013198 |
| 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007325 |
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013666 |
| 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007136 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.007609 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.010446 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.007036 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.007548 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006109 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.006878 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.006119 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.020970 |
| 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009175 |
| 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005339 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006509 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009183 |
| 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.007515 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.018585 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.019258 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009060 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.008263 |
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013667 |
| 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007136 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.007608 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.010446 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.007035 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.007548 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006109 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.006878 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.018584 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.019258 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009059 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.008263 |
| 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013199 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008651 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007325 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.006119 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.020970 |
| 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009175 |
| 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008650 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.011868 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.011866 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.006371 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.005922 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005277 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.006371 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.005921 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005277 |
| 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005498 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.021991 |
| 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.011503 |
| 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | -0.009993 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.018298 |
| 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.013503 |
| 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011001 |
| 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.005741 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014550 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.010983 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.011883 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008161 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.009411 |
| 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.014070 |
| 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006448 |
| 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.011403 |
| 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005291 |
| 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.006464 |
| 2 1 7 5 | 11 6 1 1 | 80 92 | (-) 46564 | 0.008288 |
| 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.010006 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.009942 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.012453 |
| 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.011402 |
| 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005291 |
| 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.013502 |
| 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011001 |
| 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.005741 |
| 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.014070 |
| 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006447 |
| 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008161 |
| 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.006464 |
| 6 2 3 6 | 10 5 1 1 | 41 118 | (-) 48709 | 0.008287 |
| 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.010005 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.009942 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.012453 |
| 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005498 |
| 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.010983 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.021990 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014549 |
| 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.011502 |
| 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | -0.009992 |
| 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.011883 |
| 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.009411 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.018296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.005155
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6123181380 16.6620241124
2 0.6360396281 17.3075186928
3 0.9692682282 26.3751301595
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.349812470206700
@@ 5 2 -198.326090980133614
@@ 5 3 -197.992862380047825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7333 %
Double Excitation Contribution : 3.2667 %
||T1||/||T2|| : 5.4417
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 | 114 | | 0.693595 |
| 3 7 | 1 1 | 129 | | -0.693595 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.036344 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051397 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045015 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.051397 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.036344 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.045015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196706
Printed all double excitations greater than 0.036148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3578 %
Double Excitation Contribution : 3.6422 %
||T1||/||T2|| : 5.1436
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 | 114 | | 0.690784 |
| 3 7 | 1 1 | 129 | | 0.690784 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.052303 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.042562 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045425 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.042562 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052303 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3713 %
Double Excitation Contribution : 3.6287 %
||T1||/||T2|| : 5.1534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.962439 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | -0.039430 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.053246 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.055190 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.055190 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038098
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5826809000 15.8555538404
2 0.6020180022 16.3817431596
3 0.9447629523 25.7083076826
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.379449708275985
@@ 5 2 -198.360112606011029
@@ 5 3 -198.017367655920083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9922 %
Double Excitation Contribution (+/-): 0.3721 % / 0.6357 %
||T1||/||T2|| : 9.9111
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 | 114 | | 0.696731 |
| 3 7 | 1 1 | 129 | | 0.696731 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.020593 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8960 %
Double Excitation Contribution (+/-): 0.3493 % / 0.7547 %
||T1||/||T2|| : 9.4647
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 | 114 | | -0.700235 |
| 3 7 | 1 1 | 129 | | 0.700235 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.021179 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.021179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8093 %
Double Excitation Contribution (+/-): 0.4335 % / 0.7572 %
||T1||/||T2|| : 9.1095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.956551 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.022921 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.023749 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.026545 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.023749 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.026545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021824
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5339166031 14.5286098244
2 0.7004536416 19.0603131617
3 1.0104827808 27.4966351864
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.428214005078502
@@ 6 2 -198.261676966670962
@@ 6 3 -197.951647827410198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6650 %
Double Excitation Contribution : 3.3350 %
||T1||/||T2|| : 5.3838
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 | 82 | | 0.966991 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.037205 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061145 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050082 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042365 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.037270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4324 %
Double Excitation Contribution : 3.5676 %
||T1||/||T2|| : 5.1990
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 | 83 | | 0.963240 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.066177 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056304 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043397 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.038528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9586 %
Double Excitation Contribution : 5.0414 %
||T1||/||T2|| : 4.3400
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 | 31 | | 0.951286 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.061742 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.056559 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.046334 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.064193 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.056452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044906
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5202888639 14.1577801770
2 0.6976155196 18.9830839354
3 0.9905826972 26.9551263649
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.441841744280509
@@ 6 2 -198.264515088598699
@@ 6 3 -197.971547911039721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8928 %
Double Excitation Contribution (+/-): 0.3599 % / 0.7473 %
||T1||/||T2|| : 9.4508
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 | 82 | | 0.979978 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.027441 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.021577 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.025095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7729 %
Double Excitation Contribution (+/-): 0.3909 % / 0.8362 %
||T1||/||T2|| : 8.9718
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 | 83 | | 0.978078 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031507 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.025467 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.028434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2646 %
Double Excitation Contribution (+/-): 0.5654 % / 1.1700 %
||T1||/||T2|| : 7.5249
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 | 31 | | 0.942453 |
| 5 2 | 3 1 | 33 | | -0.210107 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.029533 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.030558 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027164 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.030465 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.026792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026347
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5339166031 14.5286098244
2 0.7004536416 19.0603131617
3 1.0104827808 27.4966351864
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.428214005078502
@@ 7 2 -198.261676966670962
@@ 7 3 -197.951647827410170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6650 %
Double Excitation Contribution : 3.3350 %
||T1||/||T2|| : 5.3838
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 | 90 | | 0.966991 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.037205 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061145 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.037270 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042365 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4324 %
Double Excitation Contribution : 3.5676 %
||T1||/||T2|| : 5.1990
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 | 91 | | 0.963240 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056304 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.066177 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.038528 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9586 %
Double Excitation Contribution : 5.0414 %
||T1||/||T2|| : 4.3400
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 | 39 | | 0.951286 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.061742 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.046334 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.056559 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.056452 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.064193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044906
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5202888639 14.1577801770
2 0.6976155196 18.9830839354
3 0.9905826972 26.9551263649
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.441841744280481
@@ 7 2 -198.264515088598671
@@ 7 3 -197.971547911039721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8928 %
Double Excitation Contribution (+/-): 0.3599 % / 0.7473 %
||T1||/||T2|| : 9.4508
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 | 90 | | 0.979978 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.021577 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.027441 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.025095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7729 %
Double Excitation Contribution (+/-): 0.3909 % / 0.8362 %
||T1||/||T2|| : 8.9718
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 | 91 | | 0.978078 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.025467 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.028434 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2646 %
Double Excitation Contribution (+/-): 0.5654 % / 1.1700 %
||T1||/||T2|| : 7.5249
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 | 39 | | 0.942453 |
| 5 3 | 3 1 | 41 | | -0.210107 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.029533 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.030558 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027164 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.026792 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.030465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026347
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6123176475 16.6620107651
2 0.6159010073 16.7595189449
3 1.2837378060 34.9322826643
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.349812960710153
@@ 8 2 -198.346229600930030
@@ 8 3 -197.678392802214773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7333 %
Double Excitation Contribution : 3.2667 %
||T1||/||T2|| : 5.4417
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 | 70 | | 0.693586 |
| 3 6 | 1 1 | 55 | | 0.693603 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.042491 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.038876 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042493 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.038878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196706
Printed all double excitations greater than 0.036148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8261 %
Double Excitation Contribution : 3.1739 %
||T1||/||T2|| : 5.5233
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 | 70 | | 0.693821 |
| 3 6 | 1 1 | 55 | | -0.693755 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.042367 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.037523 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042372 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.037527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0756 %
Double Excitation Contribution : 4.9244 %
||T1||/||T2|| : 4.3940
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 | 32 | | 0.687503 |
| 7 2 | 1 1 | 17 | | 0.687486 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.046384 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.046384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195013
Printed all double excitations greater than 0.044382
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6020172107 16.3817216209
2 0.6169212028 16.7872798769
3 1.2766159729 34.7384877267
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.360113397543643
@@ 8 2 -198.345209405417251
@@ 8 3 -197.685514635343935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8960 %
Double Excitation Contribution (+/-): 0.3493 % / 0.7547 %
||T1||/||T2|| : 9.4647
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 | 70 | | 0.700236 |
| 3 6 | 1 1 | 55 | | 0.700234 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.004517 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004517 |
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.007407 |
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | 0.007407 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.006031 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.006031 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.013532 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.013531 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007179 |
| 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | -0.007092 |
| 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | -0.007092 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007179 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008652 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007030 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004754 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004754 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.005771 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007030 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008652 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007648 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007648 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008522 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | -0.007198 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | -0.007346 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.008097 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.006381 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.007790 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005601 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006660 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016871 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008233 |
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004625 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.006381 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004470 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.008097 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005601 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006660 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.007790 |
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004625 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007198 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007346 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | -0.008119 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | -0.008522 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.013608 |
| 6 4 1 2 | 1 3 1 1 | 1 33 | (+) 15725 | -0.005182 |
| 6 4 1 2 | 1 3 2 1 | 16 33 | (+) 15740 | 0.007564 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.006412 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | 0.004841 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004831 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006914 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004794 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004887 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005551 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.005429 |
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | 0.004318 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004452 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004537 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006871 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.004619 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.013608 |
| 7 1 1 2 | 1 11 1 1 | 1 41 | (+) 30109 | -0.005182 |
| 7 1 1 2 | 1 11 2 1 | 16 41 | (+) 30124 | 0.007564 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006412 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.004841 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006914 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004794 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004831 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005551 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.005429 |
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004318 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004887 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004537 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004452 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.004619 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.005771 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.013451 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007636 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008751 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006081 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009173 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008271 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.012310 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006408 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.006371 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020441 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008391 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005758 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006777 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016871 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018621 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008233 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007676 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004470 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.013863 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008119 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007844 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005758 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006777 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020442 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008391 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013451 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007636 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.013863 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007844 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008751 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006081 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009173 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008271 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012310 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006408 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006371 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018621 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.004203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8268 %
Double Excitation Contribution (+/-): 0.3692 % / 0.8039 %
||T1||/||T2|| : 9.1782
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 | 70 | | 0.700956 |
| 3 6 | 1 1 | 55 | | -0.700955 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004558 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004558 |
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.007471 |
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | 0.007471 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.006086 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.006086 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.013688 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.013688 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007240 |
| 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | 0.007184 |
| 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | -0.007184 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007240 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008803 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007130 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004798 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004798 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.005928 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007130 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008803 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007730 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007730 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008619 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | -0.007565 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | -0.007598 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.009938 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.007789 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.007920 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006499 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006462 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017546 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008763 |
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004707 |
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004658 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007789 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004515 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.009938 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006499 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006462 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.007920 |
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004658 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007565 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007598 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | -0.008221 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | -0.008619 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.013773 |
| 6 4 1 2 | 1 3 1 1 | 1 33 | (+) 15725 | 0.005225 |
| 6 4 1 2 | 1 3 2 1 | 16 33 | (+) 15740 | -0.007648 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.006466 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | 0.004878 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004852 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006996 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004852 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004366 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005608 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.005495 |
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | 0.004366 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004491 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004491 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.007117 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.005931 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.013773 |
| 7 1 1 2 | 1 11 1 1 | 1 41 | (+) 30109 | -0.005225 |
| 7 1 1 2 | 1 11 2 1 | 16 41 | (+) 30124 | 0.007648 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006466 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.004878 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006996 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004852 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004852 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.005609 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | 0.005495 |
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004366 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004366 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004491 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004491 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005931 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.005928 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.013630 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007682 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008844 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006136 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009286 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008376 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012454 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006478 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006444 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.020805 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008476 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005808 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006831 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017545 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.019587 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008763 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007523 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.004516 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.015780 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008221 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007963 |
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004707 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005808 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006831 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020806 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008476 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013630 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007682 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.015779 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007963 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008843 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006136 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009286 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008376 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012454 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006478 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006443 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019587 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.004333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2959 %
Double Excitation Contribution (+/-): 0.5249 % / 1.1792 %
||T1||/||T2|| : 7.5950
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 | 32 | | 0.698100 |
| 7 2 | 1 1 | 17 | | 0.698112 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.006445 |
| 5 4 1 1 | 11 2 1 1 | 11 2 | (-) 154 | -0.008222 |
| 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.006445 |
| 7 4 3 1 | 9 2 1 1 | 80 2 | (+) 223 | 0.005757 |
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.009956 |
| 1 4 5 1 | 9 2 1 1 | 95 2 | (+) 238 | 0.005756 |
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.009955 |
| 3 4 7 1 | 11 1 1 1 | 139 1 | (-) 139 | -0.008223 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.005807 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.005808 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.010990 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.011317 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.010989 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.011317 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.008719 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.009994 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.008719 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.009994 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.021575 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.021850 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.021574 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.021849 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.007038 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.012440 |
| 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | -0.009745 |
| 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | -0.009745 |
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.012439 |
| 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005341 |
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006505 |
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006505 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014758 |
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007797 |
| 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005341 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.009922 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.012493 |
| 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.005538 |
| 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.005538 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.009922 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.012493 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005462 |
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.013337 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.008306 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009424 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.011038 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011632 |
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.020605 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016496 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016841 |
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.011037 |
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.005699 |
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011632 |
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.013337 |
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.005700 |
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016836 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.020610 |
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009424 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005461 |
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.011036 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.006666 |
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007365 |
| 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005675 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.006667 |
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007364 |
| 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005675 |
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010359 |
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008272 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014757 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.014237 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007796 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006729 |
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.015306 |
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006925 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.008770 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.010424 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.007407 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.009345 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.006848 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007520 |
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.020740 |
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.009744 |
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010358 |
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008271 |
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.019088 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.010710 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.008821 |
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.015308 |
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006925 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.008768 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.010422 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.007406 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.009344 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.006848 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007520 |
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.019087 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.010709 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.008821 |
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.014239 |
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006730 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.007037 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.020739 |
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.009744 |
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.008307 |
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.011038 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.005222
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -198.9621306082272554
Iter. 1: Coupled cluster CCSD energy : -198.9583875980075334
Iter. 2: Coupled cluster CCSD energy : -198.9631198195535831
Iter. 3: Coupled cluster CCSD energy : -198.9635552383580830
Iter. 4: Coupled cluster CCSD energy : -198.9635376343327948
Iter. 5: Coupled cluster CCSD energy : -198.9635557338643821
Iter. 6: Coupled cluster CCSD energy : -198.9635548295752301
Iter. 7: Coupled cluster CCSD energy : -198.9635544297599665
Iter. 8: Coupled cluster CCSD energy : -198.9635543894232512
Iter. 9: Coupled cluster CCSD energy : -198.9635543569897891
Iter. 10: Coupled cluster CCSD energy : -198.9635543550910199
CCSD energy converged to within 0.10D-07 is -198.963554355091
Final 2-norm of the CC vector function: 2.18027062D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4297190897
Total RSTAR energy: -198.9621306082
Total CCSD energy: -198.9635543551
+--------------------------------------------+
! 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: 54875
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 0.8003997669 21.7799855784
2 0.8708319674 23.6965432479
3 1.0295181772 28.0146146704
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.163154588202730
@@ 1 2 -198.092722387667493
@@ 1 3 -197.934036177910116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0959 %
Double Excitation Contribution : 2.9041 %
||T1||/||T2|| : 5.7822
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 | 113 | | 0.692128 |
| 7 7 | 1 1 | 128 | | -0.692128 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.035440 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.035440 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.046140 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.046140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6362 %
Double Excitation Contribution : 3.3638 %
||T1||/||T2|| : 5.3599
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 | 113 | | 0.676091 |
| 7 7 | 1 1 | 128 | | 0.676091 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.044859 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.067495 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6390 %
Double Excitation Contribution : 3.3610 %
||T1||/||T2|| : 5.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.944187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043070 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.045797 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.045797 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.048838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.196610
Printed all double excitations greater than 0.036666
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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 0.7623674337 20.7450731473
2 0.7859910968 21.3879057209
3 0.9787306774 26.6326165019
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.201186921401728
@@ 1 2 -198.177563258283016
@@ 1 3 -197.984823677651548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1641 %
Double Excitation Contribution (+/-): 0.3723 % / 0.4636 %
||T1||/||T2|| : 10.8915
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 | 113 | | 0.682472 |
| 7 7 | 1 1 | 128 | | 0.682472 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0319 %
Double Excitation Contribution (+/-): 0.2515 % / 0.7166 %
||T1||/||T2|| : 10.1140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.695433 |
| 7 7 | 1 1 | 128 | | 0.695433 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.036031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9396 %
Double Excitation Contribution (+/-): 0.3075 % / 0.7529 %
||T1||/||T2|| : 9.6594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.957556 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.023756 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.023756 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.027309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020595
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5304457348 14.4341626911
2 0.8308710239 22.6091506603
3 1.0334084760 28.1204750850
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.433108620330756
@@ 2 2 -198.132683331190890
@@ 2 3 -197.930145879139189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6945 %
Double Excitation Contribution : 3.3055 %
||T1||/||T2|| : 5.4086
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 | 81 | | 0.965034 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.049637 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.038781 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.043940 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.062938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2638 %
Double Excitation Contribution : 2.7362 %
||T1||/||T2|| : 5.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.877224 |
| 5 6 | 3 1 | 83 | | -0.389729 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034878 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.034364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0721 %
Double Excitation Contribution : 4.9279 %
||T1||/||T2|| : 4.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.940083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.046251 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.055684 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.065474 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.060377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.5042319421 13.7208491078
2 0.7761934990 21.1212995237
3 1.0053174609 27.3560796824
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.459322412975411
@@ 2 2 -198.187360856049168
@@ 2 3 -197.958236894157380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9720 %
Double Excitation Contribution (+/-): 0.2871 % / 0.7409 %
||T1||/||T2|| : 9.8122
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 | 81 | | 0.953482 |
| 5 6 | 3 1 | 83 | | -0.206373 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.023844 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.028768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0937 %
Double Excitation Contribution (+/-): 0.2224 % / 0.6839 %
||T1||/||T2|| : 10.4563
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 | 81 | | -0.231186 |
| 5 6 | 2 1 | 82 | | 0.860637 |
| 5 6 | 3 1 | 83 | | -0.400205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.003944 |
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.006157 |
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.006565 |
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.004255 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004058 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (+) 4630 | -0.004137 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.006032 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (+) 8180 | 0.004137 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.006032 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.003889 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.007083 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004466 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.006649 |
| 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.005406 |
| 2 5 1 5 | 9 15 2 1 | 24 99 | (-) 11392 | -0.004541 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.011590 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016060 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (+) 11489 | -0.004804 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.006672 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.009179 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.004837 |
| 2 5 1 5 | 14 18 1 1 | 14 102 | (-) 11730 | 0.005052 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004874 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | -0.004990 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | -0.004465 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | -0.005099 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.007224 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.011818 |
| 1 5 2 5 | 19 15 1 1 | 49 99 | (-) 11417 | -0.005609 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005194 |
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | 0.005093 |
| 1 5 2 5 | 26 16 1 1 | 56 100 | (+) 11540 | 0.004365 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.003847 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.007003 |
| 1 5 2 5 | 27 18 1 1 | 57 102 | (-) 11773 | -0.003893 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | 0.005985 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | 0.006006 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | -0.005394 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | 0.004059 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | -0.003969 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | 0.004834 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | -0.005644 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | -0.004111 |
| 1 5 2 5 | 24 25 1 1 | 54 109 | (-) 12582 | -0.003933 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.008323 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.010907 |
| 4 5 3 5 | 7 15 1 1 | 64 99 | (-) 11432 | -0.004951 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | 0.005451 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.007535 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.007897 |
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009919 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | (+) 11557 | 0.006659 |
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.009288 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | (+) 11559 | 0.005631 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.012821 |
| 5 5 6 5 | 26 15 1 1 | 106 99 | (-) 11474 | 0.005879 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.003892 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.007631 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.005217 |
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.003810 |
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.004976 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | -0.004154 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | 0.005992 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | -0.006858 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.003945 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006300 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | -0.003829 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | 0.004739 |
| 2 7 1 7 | 5 8 2 1 | 20 135 | (-) 15564 | 0.003933 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005985 |
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.006463 |
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.007926 |
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.004233 |
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005800 |
| 8 7 5 5 | 8 11 1 1 | 54 76 | (-) 22826 | -0.006350 |
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.006912 |
| 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.006361 |
| 6 5 1 1 | 12 11 2 2 | 27 39 | (-) 30651 | 0.004345 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007789 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.015573 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.009163 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.010964 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004608 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.004267 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.005393 |
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | -0.004483 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.005745 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.014872 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008322 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | -0.007721 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.009696 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.008035 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.007104 |
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.003923 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.010242 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.004171 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.006220 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.005008 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.004399 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.009599 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.005357 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.005978 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.007917 |
| 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.004105 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007797 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.004236 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.009602 |
| 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.004563 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.004933 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.012298 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.007112 |
| 6 1 1 5 | 5 20 1 1 | 5 106 | (-) 38401 | -0.004565 |
| 5 1 2 5 | 10 16 1 1 | 40 102 | (-) 37972 | -0.005962 |
| 5 1 2 5 | 11 16 1 1 | 41 102 | (-) 37973 | 0.003952 |
| 5 1 2 5 | 2 21 1 1 | 32 107 | (-) 38544 | 0.004547 |
| 5 1 2 5 | 21 27 1 1 | 51 113 | (-) 39259 | 0.004175 |
| 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.003846 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004301 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005524 |
| 8 3 1 5 | 4 10 1 1 | 4 76 | (-) 49108 | -0.004466 |
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.004547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.003808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5282 %
Double Excitation Contribution (+/-): 0.3806 % / 1.0913 %
||T1||/||T2|| : 8.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.891318 |
| 1 2 | 2 1 | 32 | | -0.206440 |
| 2 1 | 1 2 | 16 | | 0.232054 |
| 5 6 | 3 1 | 83 | | -0.269635 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.025697 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.030184 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.031270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024264
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5304457348 14.4341626911
2 0.8308710239 22.6091506603
3 1.0334084760 28.1204750850
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.433108620330785
@@ 3 2 -198.132683331190890
@@ 3 3 -197.930145879139218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6945 %
Double Excitation Contribution : 3.3055 %
||T1||/||T2|| : 5.4086
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 | 89 | | 0.965034 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.038781 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.043940 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.049637 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.062938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2638 %
Double Excitation Contribution : 2.7362 %
||T1||/||T2|| : 5.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.877224 |
| 5 7 | 3 1 | 91 | | -0.389729 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034878 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.034364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0721 %
Double Excitation Contribution : 4.9279 %
||T1||/||T2|| : 4.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.940083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.046251 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.055684 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.065474 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.060377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044398
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.5042319421 13.7208491078
2 0.7761934990 21.1212995237
3 1.0053174609 27.3560796824
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.459322412975411
@@ 3 2 -198.187360856049168
@@ 3 3 -197.958236894157380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9720 %
Double Excitation Contribution (+/-): 0.2871 % / 0.7409 %
||T1||/||T2|| : 9.8122
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 | 89 | | 0.953482 |
| 5 7 | 3 1 | 91 | | -0.206373 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.023844 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.028768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0937 %
Double Excitation Contribution (+/-): 0.2224 % / 0.6839 %
||T1||/||T2|| : 10.4563
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 | 89 | | -0.231186 |
| 5 7 | 2 1 | 90 | | 0.860637 |
| 5 7 | 3 1 | 91 | | -0.400205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.006565 |
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.006157 |
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.004255 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (+) 4346 | 0.004137 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.006032 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004058 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (+) 5766 | 0.004137 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.006032 |
| 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.003944 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.008323 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.010907 |
| 3 5 1 5 | 10 25 2 1 | 25 109 | (-) 12553 | -0.004951 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005194 |
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | 0.005093 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.009179 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.004837 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.007003 |
| 3 5 1 5 | 3 28 2 1 | 18 112 | (-) 12894 | -0.003893 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.007224 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.011818 |
| 4 5 2 5 | 2 26 1 1 | 32 110 | (+) 12676 | 0.004365 |
| 1 5 3 5 | 2 25 1 1 | 40 109 | (-) 12568 | -0.005609 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.007535 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.007897 |
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009919 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | (+) 12708 | 0.006659 |
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.009288 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005985 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | (+) 12710 | 0.005631 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.003892 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.003945 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006300 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016060 |
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.006672 |
| 5 5 7 5 | 16 16 1 1 | 104 100 | (-) 11588 | 0.003933 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.003889 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.007083 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004466 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.006649 |
| 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.005406 |
| 5 5 7 5 | 28 24 1 1 | 116 108 | (-) 12528 | -0.004541 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.012821 |
| 5 5 7 5 | 9 25 1 1 | 97 109 | (-) 12625 | 0.005879 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.007631 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.005217 |
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.003810 |
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.004976 |
| 5 5 7 5 | 18 27 1 1 | 106 111 | (-) 12866 | 0.005052 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004874 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | -0.005985 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | 0.004834 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | -0.005644 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | -0.004111 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | 0.006006 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | -0.005394 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | 0.004059 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | -0.003969 |
| 3 6 1 6 | 15 7 2 1 | 30 119 | (-) 13718 | 0.003933 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | 0.005451 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | -0.006858 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | 0.004739 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | -0.004154 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | -0.004990 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | -0.004465 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | -0.005099 |
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.007926 |
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.004233 |
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005800 |
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.006463 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.011590 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (-) 24558 | -0.006350 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.003847 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.006912 |
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | -0.005992 |
| 8 5 5 6 | 7 18 1 1 | 53 98 | (+) 24673 | 0.004804 |
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | 0.003829 |
| 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.006361 |
| 7 5 1 1 | 11 21 1 2 | 11 49 | (-) 31795 | 0.004345 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007789 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.009696 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.008035 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.007104 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.015573 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.009163 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.010964 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004608 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.005393 |
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | -0.004483 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.005745 |
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.003923 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.005008 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.004399 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.014872 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008322 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | -0.007721 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.007917 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007797 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.010242 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.004171 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.006220 |
| 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.004105 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.009599 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.004236 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.005357 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.009602 |
| 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.004563 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.004267 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.004933 |
| 7 1 1 5 | 9 26 2 1 | 24 112 | (-) 39116 | -0.005962 |
| 7 1 1 5 | 10 26 2 1 | 25 112 | (-) 39117 | 0.003952 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005524 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.012298 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.007112 |
| 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.003846 |
| 7 2 1 6 | 1 4 2 1 | 16 117 | (-) 39688 | 0.004547 |
| 8 2 2 6 | 5 10 1 1 | 35 123 | (-) 40403 | 0.004175 |
| 1 2 7 6 | 16 2 1 1 | 105 115 | (-) 39545 | -0.004565 |
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.005978 |
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004301 |
| 3 1 6 6 | 2 15 1 1 | 56 96 | (-) 50840 | -0.004466 |
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.004547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.003808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5282 %
Double Excitation Contribution (+/-): 0.3806 % / 1.0913 %
||T1||/||T2|| : 8.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.891318 |
| 1 3 | 2 1 | 40 | | -0.206440 |
| 3 1 | 1 2 | 16 | | 0.232054 |
| 5 7 | 3 1 | 91 | | -0.269635 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.025697 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.030184 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.031270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024264
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.8004001555 21.7799961540
2 0.8006052844 21.7855779947
3 1.1069099809 30.1205527769
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.163154199556800
@@ 4 2 -198.162949070678252
@@ 4 3 -197.856644374163608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6182 %
Double Excitation Contribution : 3.3818 %
||T1||/||T2|| : 5.3451
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 | 70 | | 0.690423 |
| 7 6 | 1 1 | 55 | | 0.690424 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048446 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.043601 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048446 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.043601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196589
Printed all double excitations greater than 0.036779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8923 %
Double Excitation Contribution : 3.1077 %
||T1||/||T2|| : 5.5838
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 | 70 | | 0.690742 |
| 7 6 | 1 1 | 55 | | -0.690735 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.041391 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.041391 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.041392 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.041391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9351 %
Double Excitation Contribution : 5.0649 %
||T1||/||T2|| : 4.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.684820 |
| 3 2 | 1 1 | 17 | | 0.684830 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.046604 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.051557 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.046603 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.051557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194869
Printed all double excitations greater than 0.045011
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.7859920682 21.3879321543
2 0.8005344843 21.7836514246
3 1.0998907649 29.9295501936
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.177562286870938
@@ 4 2 -198.163019870828919
@@ 4 3 -197.863663590157586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0319 %
Double Excitation Contribution (+/-): 0.2515 % / 0.7166 %
||T1||/||T2|| : 10.1143
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 | 70 | | 0.695433 |
| 7 6 | 1 1 | 55 | | 0.695433 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.004915 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004739 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004959 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004544 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | 0.004915 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004959 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004544 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004739 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004696 |
| 8 6 6 5 | 3 1 1 1 | 83 66 | (-) 7623 | -0.004078 |
| 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | -0.004064 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005168 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005168 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004696 |
| 7 5 5 6 | 1 11 1 1 | 66 91 | (-) 10506 | 0.004078 |
| 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | -0.004064 |
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004095 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | 0.006126 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004531 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004531 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006126 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010773 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.012704 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006620 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006522 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004217 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005799 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010648 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007598 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008510 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012475 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.005471 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007101 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019558 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.009275 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005501 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007144 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016475 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.007639 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007791 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005611 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014285 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | 0.008320 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007660 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005501 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007144 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019558 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009275 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010773 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.012704 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006620 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006522 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005611 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014285 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008320 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007660 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004217 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005799 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010648 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007598 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007639 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008510 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012475 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.005471 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007101 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.016475 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007791 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.011746 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.012600 |
| 8 5 1 1 | 4 26 2 2 | 12 54 | (+) 43304 | -0.007242 |
| 8 5 1 1 | 4 26 2 2 | 12 54 | (-) 43304 | 0.007105 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005653 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.007014 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.006021 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006199 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005961 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.005557 |
| 7 5 2 1 | 7 28 1 1 | 23 28 | (+) 41131 | 0.003960 |
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | -0.006815 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006230 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.008449 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.007566 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007914 |
| 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004535 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.011746 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.012600 |
| 4 5 5 1 | 5 28 1 1 | 51 28 | (+) 41159 | -0.007242 |
| 4 5 5 1 | 5 28 1 1 | 51 28 | (-) 41159 | 0.007105 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005653 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.007014 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.008449 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | 0.007566 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007914 |
| 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004535 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.005828 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004446 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.006021 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | 0.006199 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005961 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.005557 |
| 3 5 6 1 | 14 25 1 2 | 68 53 | (+) 43276 | 0.003960 |
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.006815 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006230 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.005828 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.003936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9339 %
Double Excitation Contribution (+/-): 0.2615 % / 0.8046 %
||T1||/||T2|| : 9.6334
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 | 70 | | -0.698055 |
| 7 6 | 1 1 | 55 | | 0.698055 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023146 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4501 %
Double Excitation Contribution (+/-): 0.4021 % / 1.1478 %
||T1||/||T2|| : 7.9700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.694154 |
| 3 2 | 1 1 | 17 | | 0.694158 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005240 |
| 8 2 6 1 | 2 1 1 1 | 82 1 | (-) 82 | 0.005934 |
| 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | -0.005882 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.020565 |
| 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.012389 |
| 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | -0.007774 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 3481 | 0.005240 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.006272 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006646 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.006272 |
| 8 1 6 2 | 2 9 1 1 | 82 39 | (-) 4490 | -0.005588 |
| 3 5 1 6 | 1 10 1 1 | 1 90 | (-) 10325 | -0.005934 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.020565 |
| 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | 0.005882 |
| 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.012388 |
| 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | -0.007774 |
| 4 5 2 6 | 1 10 1 1 | 31 90 | (-) 10355 | 0.005588 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006368 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.010033 |
| 4 1 1 1 | 7 2 1 2 | 7 29 | (+) 15815 | 0.004987 |
| 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.009131 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.011291 |
| 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.006557 |
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.011095 |
| 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.006420 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.006403 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.009547 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.005864 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.006539 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.005032 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.006213 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.008060 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.020612 |
| 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009621 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006368 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.010033 |
| 2 1 3 1 | 6 27 1 2 | 37 54 | (+) 17945 | 0.004987 |
| 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.009131 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.014805 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.017747 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.007488 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.007744 |
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.011095 |
| 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.006420 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.006403 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.009547 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.005864 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.006539 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.005032 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.006213 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.014805 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.017746 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.007488 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.007744 |
| 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.011291 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.006980 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.006557 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.008060 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.020612 |
| 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009621 |
| 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.006980 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.006699 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.005067 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.006699 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.005067 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.005806 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.005553 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005189 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.005806 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.005553 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005189 |
| 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.004992 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.024169 |
| 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.014355 |
| 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | -0.010794 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.021351 |
| 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.012775 |
| 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.012576 |
| 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.005831 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.010882 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.009386 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.010600 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.005490 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.008638 |
| 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.011454 |
| 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006466 |
| 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.008128 |
| 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.005835 |
| 2 1 7 5 | 11 6 1 1 | 80 92 | (-) 46564 | 0.008178 |
| 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.009824 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.006867 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.011194 |
| 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.008128 |
| 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.012775 |
| 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.012576 |
| 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.005831 |
| 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.011454 |
| 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006466 |
| 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.005490 |
| 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.005835 |
| 6 2 3 6 | 10 5 1 1 | 41 118 | (-) 48709 | 0.008178 |
| 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.009824 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.006867 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.011194 |
| 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.004992 |
| 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.009386 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.024169 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.010882 |
| 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.014355 |
| 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | -0.010794 |
| 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.010600 |
| 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.008638 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.021351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.004980
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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 0.6179122035 16.8142463780
2 0.6455546052 17.5664343895
3 0.9775952451 26.6017198158
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.345642151572491
@@ 5 2 -198.317999749931658
@@ 5 3 -197.985959110006718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7945 %
Double Excitation Contribution : 3.2055 %
||T1||/||T2|| : 5.4951
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 | 114 | | 0.693496 |
| 3 7 | 1 1 | 129 | | -0.693496 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049249 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.047786 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049249 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.047786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5771 %
Double Excitation Contribution : 3.4229 %
||T1||/||T2|| : 5.3118
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 | 114 | | 0.691417 |
| 3 7 | 1 1 | 129 | | 0.691417 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048726 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.046337 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048726 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.046337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.037002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4974 %
Double Excitation Contribution : 3.5026 %
||T1||/||T2|| : 5.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.959715 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055580 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.046225 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.046225 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037430
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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 0.5866566116 15.9637384571
2 0.6072824735 16.5249967099
3 0.9502392792 25.8573261167
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.376897743508579
@@ 5 2 -198.356271881610411
@@ 5 3 -198.013315075926926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0884 %
Double Excitation Contribution (+/-): 0.3015 % / 0.6101 %
||T1||/||T2|| : 10.4261
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 | 114 | | 0.696380 |
| 3 7 | 1 1 | 129 | | 0.696380 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.019917 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.019917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0025 %
Double Excitation Contribution (+/-): 0.2657 % / 0.7318 %
||T1||/||T2|| : 9.9623
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 | 114 | | -0.700208 |
| 3 7 | 1 1 | 129 | | 0.700208 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.020232 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9402 %
Double Excitation Contribution (+/-): 0.3216 % / 0.7381 %
||T1||/||T2|| : 9.6622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.950816 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.024373 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.022715 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.022715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020589
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5393538647 14.6765652376
2 0.7073472515 19.2478978309
3 1.0206704636 27.7738561370
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.424200490385886
@@ 6 2 -198.256207103574610
@@ 6 3 -197.942883891482239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6709 %
Double Excitation Contribution : 3.3291 %
||T1||/||T2|| : 5.3887
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 | 82 | | 0.965554 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062539 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.046582 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037403 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.040690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5566 %
Double Excitation Contribution : 3.4434 %
||T1||/||T2|| : 5.2954
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 | 83 | | 0.961739 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.064780 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.050837 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.040869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8770 %
Double Excitation Contribution : 5.1230 %
||T1||/||T2|| : 4.3035
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 | 31 | | 0.944023 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.066464 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.068135 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.057580 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.047086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.5251843607 14.2909934196
2 0.7037807223 19.1508476334
3 0.9987682353 27.1778661876
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.438369994407566
@@ 6 2 -198.259773632816149
@@ 6 3 -197.964786119783838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9819 %
Double Excitation Contribution (+/-): 0.2830 % / 0.7351 %
||T1||/||T2|| : 9.8603
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 | 82 | | 0.978989 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.027697 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.024028 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.021510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8982 %
Double Excitation Contribution (+/-): 0.2963 % / 0.8055 %
||T1||/||T2|| : 9.4744
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 | 83 | | 0.976713 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.030433 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.021249 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.026020 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.021496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3528 %
Double Excitation Contribution (+/-): 0.4273 % / 1.2200 %
||T1||/||T2|| : 7.7271
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 | 31 | | 0.931635 |
| 5 2 | 2 1 | 32 | | 0.216138 |
| 5 2 | 3 1 | 33 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.026815 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.033762 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.033073 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.027774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025669
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5393538647 14.6765652376
2 0.7073472515 19.2478978309
3 1.0206704636 27.7738561370
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.424200490385914
@@ 7 2 -198.256207103574610
@@ 7 3 -197.942883891482268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6709 %
Double Excitation Contribution : 3.3291 %
||T1||/||T2|| : 5.3887
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 | 90 | | 0.965554 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037403 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062539 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.040690 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.046582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5566 %
Double Excitation Contribution : 3.4434 %
||T1||/||T2|| : 5.2954
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 | 91 | | 0.961739 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.050837 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.064780 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.040869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8770 %
Double Excitation Contribution : 5.1230 %
||T1||/||T2|| : 4.3035
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 | 39 | | 0.944023 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.066464 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.068135 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.047086 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.057580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.5251843607 14.2909934196
2 0.7037807223 19.1508476334
3 0.9987682353 27.1778661876
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.438369994407566
@@ 7 2 -198.259773632816177
@@ 7 3 -197.964786119783838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9819 %
Double Excitation Contribution (+/-): 0.2830 % / 0.7351 %
||T1||/||T2|| : 9.8603
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 | 90 | | 0.978989 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.027697 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.021510 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.024028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8982 %
Double Excitation Contribution (+/-): 0.2963 % / 0.8055 %
||T1||/||T2|| : 9.4744
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 | 91 | | 0.976713 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.021249 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.026020 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.030433 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.021496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3528 %
Double Excitation Contribution (+/-): 0.4273 % / 1.2200 %
||T1||/||T2|| : 7.7271
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 | 39 | | 0.931635 |
| 5 3 | 2 1 | 40 | | 0.216138 |
| 5 3 | 3 1 | 41 | | -0.229325 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.026815 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.033762 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.033073 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.027774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025669
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.6179126070 16.8142573563
2 0.6217741967 16.9193365586
3 1.2911779465 35.1347391868
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.345641748127861
@@ 8 2 -198.341780158377532
@@ 8 3 -197.672376408548587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7945 %
Double Excitation Contribution : 3.2055 %
||T1||/||T2|| : 5.4952
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 | 70 | | 0.693495 |
| 3 6 | 1 1 | 55 | | 0.693495 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.042715 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.036603 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042715 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.036603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9280 %
Double Excitation Contribution : 3.0720 %
||T1||/||T2|| : 5.6171
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 | 70 | | 0.693826 |
| 3 6 | 1 1 | 55 | | -0.693826 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.042316 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.035208 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.042316 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.035208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9626 %
Double Excitation Contribution : 5.0374 %
||T1||/||T2|| : 4.3418
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 | 32 | | 0.686627 |
| 7 2 | 1 1 | 17 | | 0.686618 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.046387 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.046387 |
| 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.047426 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.047426 |
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.045086 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.045087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044889
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.6072838297 16.5250336142
2 0.6226274798 16.9425555733
3 1.2837320350 34.9321256269
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.356270525399140
@@ 8 2 -198.340926875263477
@@ 8 3 -197.679822320094274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0025 %
Double Excitation Contribution (+/-): 0.2657 % / 0.7318 %
||T1||/||T2|| : 9.9625
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 | 70 | | 0.700208 |
| 3 6 | 1 1 | 55 | | 0.700208 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020532 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9398 %
Double Excitation Contribution (+/-): 0.2829 % / 0.7774 %
||T1||/||T2|| : 9.6603
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 | 70 | | 0.701005 |
| 3 6 | 1 1 | 55 | | -0.701005 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.020696 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3832 %
Double Excitation Contribution (+/-): 0.3995 % / 1.2174 %
||T1||/||T2|| : 7.8007
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 | 32 | | 0.697890 |
| 7 2 | 1 1 | 17 | | 0.697897 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005621 |
| 5 4 1 1 | 11 2 1 1 | 11 2 | (-) 154 | -0.007820 |
| 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005621 |
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.009543 |
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.009543 |
| 3 4 7 1 | 11 1 1 1 | 139 1 | (-) 139 | -0.007820 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.005682 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.005682 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.012298 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.014025 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.012298 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.014025 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.007788 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.010758 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.007788 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.010758 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.020298 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.023818 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.020298 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.023817 |
| 1 3 5 2 | 20 2 1 1 | 106 18 | (-) 2537 | 0.005275 |
| 2 3 6 2 | 8 2 1 1 | 121 18 | (-) 2552 | 0.005275 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.009211 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.009067 |
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.009067 |
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006323 |
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006324 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.011137 |
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.006197 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.006573 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.011192 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.006573 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.011192 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005593 |
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.012561 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.005943 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009154 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.009229 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.010317 |
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.024530 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.010611 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016663 |
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.012902 |
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.005703 |
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.010317 |
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.012561 |
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.005703 |
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016663 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.024530 |
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009154 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005593 |
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.012902 |
| 5 3 2 1 | 1 1 1 1 | 31 1 | (-) 12043 | -0.005172 |
| 1 3 6 1 | 9 1 1 1 | 90 1 | (-) 12102 | 0.006059 |
| 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.006006 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.006371 |
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007168 |
| 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005883 |
| 5 2 3 1 | 20 1 1 1 | 58 1 | (-) 25526 | -0.005172 |
| 4 2 6 1 | 1 1 1 1 | 82 1 | (-) 25550 | 0.006059 |
| 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.006006 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.006371 |
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007168 |
| 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005883 |
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.011453 |
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.010102 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.011137 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.011940 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.006197 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.005766 |
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.012356 |
| 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | -0.005881 |
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006108 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.007733 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.009603 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.006175 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.008460 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.005869 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.006975 |
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.020312 |
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.010232 |
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.011453 |
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.010102 |
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.017302 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.008597 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.008423 |
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.012356 |
| 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | -0.005881 |
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006108 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.007733 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.009603 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.006175 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.008460 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.005869 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.006975 |
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.017302 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.008597 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.008423 |
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.011940 |
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.005766 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.009211 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.020312 |
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.010232 |
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.005943 |
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.009229 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.010611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.005086
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -198.9635543550910199
Iter. 1: Coupled cluster CC3 energy : -198.9767591737522423
Iter. 2: Coupled cluster CC3 energy : -198.9764949791327808
Iter. 3: Coupled cluster CC3 energy : -198.9766457503819481
Iter. 4: Coupled cluster CC3 energy : -198.9766743304150225
Iter. 5: Coupled cluster CC3 energy : -198.9766691391466509
Iter. 6: Coupled cluster CC3 energy : -198.9766691779009307
Iter. 7: Coupled cluster CC3 energy : -198.9766693192126183
Iter. 8: Coupled cluster CC3 energy : -198.9766692889552075
Iter. 9: Coupled cluster CC3 energy : -198.9766692881203767
CC3 energy converged to within 0.10D-07 is -198.976669288120
Final 2-norm of the CC vector function: 1.44763065D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4297190897
Total RSTAR energy: -198.9635543551
Total CC3 energy: -198.9766692881
+--------------------------------------------+
! 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: 54875
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= 1.029518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8022212891 21.8295517194
2 0.8717976253 23.7228201353
3 1.0287732834 27.9943450801
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.174447999008038
@@ 1 2 -198.104871662821495
@@ 1 3 -197.947896004699288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3345 %
Double Excitation Contribution : 3.6655 %
||T1||/||T2|| : 5.1265
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 | 113 | | 0.689341 |
| 7 7 | 1 1 | 128 | | -0.689341 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040845 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040845 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056396 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.056396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4436 %
Double Excitation Contribution : 4.5564 %
||T1||/||T2|| : 4.5768
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 | 113 | | 0.671866 |
| 7 7 | 1 1 | 128 | | 0.671866 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056563 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089279 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4822 %
Double Excitation Contribution : 4.5178 %
||T1||/||T2|| : 4.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.938620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049718 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059389 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059389 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042510
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= 1.028773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802219 21.829502
2 0.871795 23.722744
3 1.028772 27.994298
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.947897728158239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3345 %
Double Excitation Contribution : 3.6655 %
||T1||/||T2|| : 5.1265
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 | 113 | | 0.689341 |
| 7 7 | 1 1 | 128 | | -0.689341 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040845 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040845 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056396 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.056396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4436 %
Double Excitation Contribution : 4.5564 %
||T1||/||T2|| : 4.5768
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 | 113 | | 0.671867 |
| 7 7 | 1 1 | 128 | | 0.671867 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.056563 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089279 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4822 %
Double Excitation Contribution : 4.5178 %
||T1||/||T2|| : 4.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.938620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049718 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059389 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059389 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042510
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= 0.871795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802018 21.824020
2 0.871491 23.714486
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= 0.871491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802017 21.824001
2 0.871490 23.714458
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.105178949783834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3700 %
Double Excitation Contribution : 3.6300 %
||T1||/||T2|| : 5.1525
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 | 113 | | 0.689475 |
| 7 7 | 1 1 | 128 | | -0.689475 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040576 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040576 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055853 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5068 %
Double Excitation Contribution : 4.4932 %
||T1||/||T2|| : 4.6104
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 | 113 | | 0.672178 |
| 7 7 | 1 1 | 128 | | 0.672178 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055907 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.087983 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.055907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042394
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801934 21.821734
Converged root to diff. 0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.174735292393478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3844 %
Double Excitation Contribution : 3.6156 %
||T1||/||T2|| : 5.1632
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 | 113 | | 0.689529 |
| 7 7 | 1 1 | 128 | | -0.689529 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040467 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040467 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.055637 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038029
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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= 0.978731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7657806461 20.8379513820
2 0.7885452431 21.4574075765
3 0.9795509551 26.6549373920
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.210888642003709
@@ 1 2 -198.188124045037938
@@ 1 3 -197.997118333039140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9399 %
Double Excitation Contribution (+/-): 0.5041 % / 0.5560 %
||T1||/||T2|| : 9.6606
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 | 113 | | 0.681858 |
| 7 7 | 1 1 | 128 | | 0.681858 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.038207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7604 %
Double Excitation Contribution (+/-): 0.3176 % / 0.9220 %
||T1||/||T2|| : 8.9258
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 | 113 | | -0.694428 |
| 7 7 | 1 1 | 128 | | 0.694428 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.045547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6120 %
Double Excitation Contribution (+/-): 0.4132 % / 0.9748 %
||T1||/||T2|| : 8.4289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956923 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.030145 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.030145 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023563
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= 0.979551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765783 20.838026
2 0.788548 21.457484
3 0.979554 26.655012
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.997115589307981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9399 %
Double Excitation Contribution (+/-): 0.5041 % / 0.5560 %
||T1||/||T2|| : 9.6606
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 | 113 | | 0.681858 |
| 7 7 | 1 1 | 128 | | 0.681858 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.038207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7604 %
Double Excitation Contribution (+/-): 0.3176 % / 0.9220 %
||T1||/||T2|| : 8.9258
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 | 113 | | -0.694428 |
| 7 7 | 1 1 | 128 | | 0.694428 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.045547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6120 %
Double Excitation Contribution (+/-): 0.4132 % / 0.9748 %
||T1||/||T2|| : 8.4289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956923 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.030145 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.030145 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023563
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= 0.788548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765460 20.829236
2 0.788263 21.449733
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= 0.788263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765460 20.829213
2 0.788262 21.449710
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.188406940854662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9524 %
Double Excitation Contribution (+/-): 0.4959 % / 0.5517 %
||T1||/||T2|| : 9.7187
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 | 113 | | 0.681909 |
| 7 7 | 1 1 | 128 | | 0.681909 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7756 %
Double Excitation Contribution (+/-): 0.3142 % / 0.9102 %
||T1||/||T2|| : 8.9818
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 | 113 | | -0.694490 |
| 7 7 | 1 1 | 128 | | 0.694490 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.044938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765429 20.828384
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.211240223178606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9537 %
Double Excitation Contribution (+/-): 0.4952 % / 0.5511 %
||T1||/||T2|| : 9.7251
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 | 113 | | 0.681914 |
| 7 7 | 1 1 | 128 | | 0.681914 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020457
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 1.033408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5324101995 14.4876184947
2 0.8299720432 22.5846881512
3 1.0309962863 28.0548360660
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.444259088663699
@@ 2 2 -198.146697244914208
@@ 2 3 -197.945673001805545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6037 %
Double Excitation Contribution : 4.3963 %
||T1||/||T2|| : 4.6633
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 | 81 | | 0.959116 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.042529 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.066707 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047231 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051240 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.080467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6551 %
Double Excitation Contribution : 3.3449 %
||T1||/||T2|| : 5.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.873818 |
| 5 6 | 3 1 | 83 | | -0.389666 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.037659 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.047937 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7583 %
Double Excitation Contribution : 7.2417 %
||T1||/||T2|| : 3.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.930795 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.069772 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.058273 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077043 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.094638 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.079813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053821
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= 1.030996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532404 14.487437
2 0.829973 22.584708
3 1.030994 28.054770
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.945675445696764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6037 %
Double Excitation Contribution : 4.3963 %
||T1||/||T2|| : 4.6633
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 | 81 | | 0.959117 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.042529 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.066707 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047231 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051240 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.080467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6551 %
Double Excitation Contribution : 3.3449 %
||T1||/||T2|| : 5.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.873819 |
| 5 6 | 3 1 | 83 | | -0.389668 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.037658 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.047936 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7583 %
Double Excitation Contribution : 7.2417 %
||T1||/||T2|| : 3.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.930795 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.069772 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.058273 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077043 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.094638 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.079813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053821
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= 0.829973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532054 14.477926
2 0.830104 22.588289
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= 0.830104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532054 14.477934
2 0.830104 22.588288
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.146564940625893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6815 %
Double Excitation Contribution : 4.3185 %
||T1||/||T2|| : 4.7070
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 | 81 | | 0.959581 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041910 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.065328 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046631 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050798 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.079109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6911 %
Double Excitation Contribution : 3.3089 %
||T1||/||T2|| : 5.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.874132 |
| 5 6 | 3 1 | 83 | | -0.389614 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.036649 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.046878 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.037290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196663
Printed all double excitations greater than 0.036381
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531638 14.466595
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531637 14.466572
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.445032525147667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7759 %
Double Excitation Contribution : 4.2241 %
||T1||/||T2|| : 4.7617
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 | 81 | | 0.960150 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041155 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063674 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.045890 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050244 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041105
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 1.005317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5067471537 13.7892914962
2 0.7754789085 21.1018545246
3 1.0034262241 27.3046165100
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.469922134437809
@@ 2 2 -198.201190379668020
@@ 2 3 -197.973243064032147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6307 %
Double Excitation Contribution (+/-): 0.3884 % / 0.9809 %
||T1||/||T2|| : 8.4870
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 | 81 | | 0.950735 |
| 5 6 | 3 1 | 83 | | -0.208939 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027601 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031723 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8603 %
Double Excitation Contribution (+/-): 0.2830 % / 0.8567 %
||T1||/||T2|| : 9.3134
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 | 81 | | -0.234130 |
| 5 6 | 2 1 | 82 | | 0.858243 |
| 5 6 | 3 1 | 83 | | -0.400669 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6089 %
Double Excitation Contribution (+/-): 0.6003 % / 1.7908 %
||T1||/||T2|| : 6.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.896508 |
| 1 2 | 2 1 | 32 | | -0.204171 |
| 2 1 | 1 2 | 16 | | 0.212833 |
| 5 6 | 3 1 | 83 | | -0.254878 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.033273 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.035832 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.057865 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.033477 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030926
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= 1.003426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506739 13.789063
2 0.775477 21.101810
3 1.003420 27.304434
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.973249784886292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6307 %
Double Excitation Contribution (+/-): 0.3884 % / 0.9809 %
||T1||/||T2|| : 8.4870
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 | 81 | | 0.950738 |
| 5 6 | 3 1 | 83 | | -0.208934 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027601 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031723 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8603 %
Double Excitation Contribution (+/-): 0.2830 % / 0.8567 %
||T1||/||T2|| : 9.3134
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 | 81 | | -0.234113 |
| 5 6 | 2 1 | 82 | | 0.858246 |
| 5 6 | 3 1 | 83 | | -0.400673 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6089 %
Double Excitation Contribution (+/-): 0.6003 % / 1.7908 %
||T1||/||T2|| : 6.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.896509 |
| 1 2 | 2 1 | 32 | | -0.204170 |
| 2 1 | 1 2 | 16 | | 0.212833 |
| 5 6 | 3 1 | 83 | | -0.254878 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.033273 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.035832 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.057865 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.033477 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030926
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= 0.775477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506352 13.778546
2 0.775587 21.104785
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= 0.775587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506353 13.778557
2 0.775587 21.104787
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 -198.201082617258493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6574 %
Double Excitation Contribution (+/-): 0.3804 % / 0.9622 %
||T1||/||T2|| : 8.5720
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 | 81 | | 0.951064 |
| 5 6 | 3 1 | 83 | | -0.208538 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026907 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031033 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.036348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8761 %
Double Excitation Contribution (+/-): 0.2786 % / 0.8453 %
||T1||/||T2|| : 9.3795
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 | 81 | | -0.233217 |
| 5 6 | 2 1 | 82 | | 0.858580 |
| 5 6 | 3 1 | 83 | | -0.400709 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.022322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021203
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505980 13.768428
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505979 13.768396
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.470690042015690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6835 %
Double Excitation Contribution (+/-): 0.3726 % / 0.9439 %
||T1||/||T2|| : 8.6577
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 | 81 | | 0.951362 |
| 5 6 | 3 1 | 83 | | -0.208171 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026235 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030358 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.035653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022948
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 1.033408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5324101995 14.4876184947
2 0.8299720432 22.5846881512
3 1.0309962863 28.0548360660
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.444259088663699
@@ 3 2 -198.146697244914208
@@ 3 3 -197.945673001805545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6037 %
Double Excitation Contribution : 4.3963 %
||T1||/||T2|| : 4.6633
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 | 89 | | 0.959116 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047231 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051240 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.066707 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.042529 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.080467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6551 %
Double Excitation Contribution : 3.3449 %
||T1||/||T2|| : 5.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.873818 |
| 5 7 | 3 1 | 91 | | -0.389666 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.037659 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.047937 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7583 %
Double Excitation Contribution : 7.2417 %
||T1||/||T2|| : 3.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.930795 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.058273 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.069772 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.079813 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077043 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.094638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053821
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= 1.030996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532404 14.487437
2 0.829973 22.584708
3 1.030994 28.054770
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.945675445696764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6037 %
Double Excitation Contribution : 4.3963 %
||T1||/||T2|| : 4.6633
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 | 89 | | 0.959117 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047231 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051240 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.066707 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.042529 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.080467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6551 %
Double Excitation Contribution : 3.3449 %
||T1||/||T2|| : 5.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.873819 |
| 5 7 | 3 1 | 91 | | -0.389668 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.037658 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.047936 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7583 %
Double Excitation Contribution : 7.2417 %
||T1||/||T2|| : 3.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.930795 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.058273 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.069772 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.079813 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077043 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.094638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053821
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= 0.829973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532054 14.477926
2 0.830104 22.588289
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= 0.830104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532054 14.477934
2 0.830104 22.588288
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.146564940625893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6815 %
Double Excitation Contribution : 4.3185 %
||T1||/||T2|| : 4.7070
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 | 89 | | 0.959581 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046631 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050798 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.065328 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041910 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.079109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6911 %
Double Excitation Contribution : 3.3089 %
||T1||/||T2|| : 5.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.874132 |
| 5 7 | 3 1 | 91 | | -0.389614 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.036649 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.046878 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.037290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196663
Printed all double excitations greater than 0.036381
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531638 14.466595
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531637 14.466572
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.445032525147667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7759 %
Double Excitation Contribution : 4.2241 %
||T1||/||T2|| : 4.7617
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 | 89 | | 0.960150 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.045890 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050244 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063674 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041155 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041105
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 1.005317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5067471537 13.7892914962
2 0.7754789085 21.1018545246
3 1.0034262241 27.3046165100
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.469922134437809
@@ 3 2 -198.201190379668020
@@ 3 3 -197.973243064032147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6307 %
Double Excitation Contribution (+/-): 0.3884 % / 0.9809 %
||T1||/||T2|| : 8.4870
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 | 89 | | 0.950735 |
| 5 7 | 3 1 | 91 | | -0.208939 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031723 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037053 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8603 %
Double Excitation Contribution (+/-): 0.2830 % / 0.8567 %
||T1||/||T2|| : 9.3134
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 | 89 | | -0.234130 |
| 5 7 | 2 1 | 90 | | 0.858243 |
| 5 7 | 3 1 | 91 | | -0.400669 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6089 %
Double Excitation Contribution (+/-): 0.6003 % / 1.7908 %
||T1||/||T2|| : 6.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.896508 |
| 1 3 | 2 1 | 40 | | -0.204171 |
| 3 1 | 1 2 | 16 | | 0.212833 |
| 5 7 | 3 1 | 91 | | -0.254878 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.033273 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040282 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.035832 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.057865 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030926
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= 1.003426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506739 13.789063
2 0.775477 21.101810
3 1.003420 27.304434
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.973249784886292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6307 %
Double Excitation Contribution (+/-): 0.3884 % / 0.9809 %
||T1||/||T2|| : 8.4870
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 | 89 | | 0.950738 |
| 5 7 | 3 1 | 91 | | -0.208934 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031723 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037053 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8603 %
Double Excitation Contribution (+/-): 0.2830 % / 0.8567 %
||T1||/||T2|| : 9.3134
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 | 89 | | -0.234113 |
| 5 7 | 2 1 | 90 | | 0.858246 |
| 5 7 | 3 1 | 91 | | -0.400673 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6089 %
Double Excitation Contribution (+/-): 0.6003 % / 1.7908 %
||T1||/||T2|| : 6.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.896509 |
| 1 3 | 2 1 | 40 | | -0.204170 |
| 3 1 | 1 2 | 16 | | 0.212833 |
| 5 7 | 3 1 | 91 | | -0.254878 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.033273 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040282 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.035832 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.057865 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030926
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= 0.775477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506352 13.778546
2 0.775587 21.104785
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= 0.775587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506353 13.778557
2 0.775587 21.104787
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 -198.201082617258493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6574 %
Double Excitation Contribution (+/-): 0.3804 % / 0.9622 %
||T1||/||T2|| : 8.5720
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 | 89 | | 0.951064 |
| 5 7 | 3 1 | 91 | | -0.208538 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031033 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.036348 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8761 %
Double Excitation Contribution (+/-): 0.2786 % / 0.8453 %
||T1||/||T2|| : 9.3795
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 | 89 | | -0.233217 |
| 5 7 | 2 1 | 90 | | 0.858580 |
| 5 7 | 3 1 | 91 | | -0.400709 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.022322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021203
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505980 13.768428
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505979 13.768396
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.470690042015690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6835 %
Double Excitation Contribution (+/-): 0.3726 % / 0.9439 %
||T1||/||T2|| : 8.6577
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 | 89 | | 0.951362 |
| 5 7 | 3 1 | 91 | | -0.208171 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030358 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.035653 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022948
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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= 1.106910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8023308105 21.8325319481
2 0.8029289009 21.8488068168
3 1.1043625139 30.0512326733
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.174338477618704
@@ 4 2 -198.173740387179407
@@ 4 3 -197.872306774202428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6234 %
Double Excitation Contribution : 4.3766 %
||T1||/||T2|| : 4.6743
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 | 70 | | 0.686793 |
| 7 6 | 1 1 | 55 | | 0.686793 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.058755 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054221 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058755 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9760 %
Double Excitation Contribution : 4.0240 %
||T1||/||T2|| : 4.8837
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 | 70 | | 0.687412 |
| 7 6 | 1 1 | 55 | | -0.687412 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051898 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051898 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051898 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1778 %
Double Excitation Contribution : 8.8222 %
||T1||/||T2|| : 3.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.671144 |
| 3 2 | 1 1 | 17 | | 0.671146 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.078617 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.082398 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.080679 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.080678 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.082398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190974
Printed all double excitations greater than 0.059404
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= 1.104363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.802326 21.832392
2 0.802923 21.848655
3 1.104363 30.051240
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.872306503982315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6234 %
Double Excitation Contribution : 4.3766 %
||T1||/||T2|| : 4.6743
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 | 70 | | 0.686793 |
| 7 6 | 1 1 | 55 | | 0.686793 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.058755 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054221 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058755 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9760 %
Double Excitation Contribution : 4.0240 %
||T1||/||T2|| : 4.8837
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 | 70 | | 0.687412 |
| 7 6 | 1 1 | 55 | | -0.687412 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051898 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051898 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051898 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1778 %
Double Excitation Contribution : 8.8222 %
||T1||/||T2|| : 3.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.671144 |
| 3 2 | 1 1 | 17 | | 0.671146 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.078617 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.082398 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.080679 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.080679 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.082398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190974
Printed all double excitations greater than 0.059404
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= 0.802923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801936 21.821800
2 0.802488 21.836819
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= 0.802488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801936 21.821780
2 0.802488 21.836798
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.174181706841836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7156 %
Double Excitation Contribution : 4.2844 %
||T1||/||T2|| : 4.7266
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 | 70 | | 0.687131 |
| 7 6 | 1 1 | 55 | | 0.687131 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.057712 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053170 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057712 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195669
Printed all double excitations greater than 0.041398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0605 %
Double Excitation Contribution : 3.9395 %
||T1||/||T2|| : 4.9380
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 | 70 | | 0.687723 |
| 7 6 | 1 1 | 55 | | -0.687723 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.050845 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.050845 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050845 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.050845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039696
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.801936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801935 21.821755
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.174734523803409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7156 %
Double Excitation Contribution : 4.2844 %
||T1||/||T2|| : 4.7266
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 | 70 | | 0.687131 |
| 7 6 | 1 1 | 55 | | 0.687131 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.057712 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053170 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057712 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195669
Printed all double excitations greater than 0.041398
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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= 1.099891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7887470149 21.4628980656
2 0.8028995389 21.8480078358
3 1.0989432384 29.9037666863
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.187922273267048
@@ 4 2 -198.173769749189887
@@ 4 3 -197.877726049672873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7496 %
Double Excitation Contribution (+/-): 0.3200 % / 0.9304 %
||T1||/||T2|| : 8.8866
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 | 70 | | 0.694389 |
| 7 6 | 1 1 | 55 | | 0.694389 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024734 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6108 %
Double Excitation Contribution (+/-): 0.3353 % / 1.0538 %
||T1||/||T2|| : 8.4252
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 | 70 | | -0.696878 |
| 7 6 | 1 1 | 55 | | 0.696878 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028400 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6499 %
Double Excitation Contribution (+/-): 0.5580 % / 1.7922 %
||T1||/||T2|| : 6.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.691410 |
| 3 2 | 1 1 | 17 | | 0.691413 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.039443 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.039443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030660
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= 1.098943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788743 21.462802
2 0.802896 21.847910
3 1.098939 29.903660
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.877729980194772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7496 %
Double Excitation Contribution (+/-): 0.3200 % / 0.9304 %
||T1||/||T2|| : 8.8866
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 | 70 | | 0.694389 |
| 7 6 | 1 1 | 55 | | 0.694389 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024734 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6108 %
Double Excitation Contribution (+/-): 0.3353 % / 1.0538 %
||T1||/||T2|| : 8.4252
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 | 70 | | -0.696878 |
| 7 6 | 1 1 | 55 | | 0.696878 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028400 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6499 %
Double Excitation Contribution (+/-): 0.5579 % / 1.7922 %
||T1||/||T2|| : 6.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.691410 |
| 3 2 | 1 1 | 17 | | 0.691413 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.039443 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.039443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030660
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= 0.802896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788282 21.450237
2 0.802481 21.836622
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= 0.802481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788280 21.450202
2 0.802480 21.836586
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.174189482783021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7745 %
Double Excitation Contribution (+/-): 0.3145 % / 0.9110 %
||T1||/||T2|| : 8.9776
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 | 70 | | 0.694489 |
| 7 6 | 1 1 | 55 | | 0.694489 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024220 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6397 %
Double Excitation Contribution (+/-): 0.3293 % / 1.0310 %
||T1||/||T2|| : 8.5156
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 | 70 | | -0.696985 |
| 7 6 | 1 1 | 55 | | 0.696985 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027871 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.027871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023326
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.788280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788267 21.449823
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.188402787014411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7756 %
Double Excitation Contribution (+/-): 0.3142 % / 0.9102 %
||T1||/||T2|| : 8.9818
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 | 70 | | 0.694492 |
| 7 6 | 1 1 | 55 | | 0.694492 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024202 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.024202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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= 0.977595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6202037874 16.8766035480
2 0.6476927844 17.6246172059
3 0.9781114248 26.6157657806
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.356465500697794
@@ 5 2 -198.328976503735817
@@ 5 3 -197.998557863311333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8691 %
Double Excitation Contribution : 4.1309 %
||T1||/||T2|| : 4.8174
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 | 114 | | 0.690117 |
| 3 7 | 1 1 | 129 | | -0.690117 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041797 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057672 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057851 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057672 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041797 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4864 %
Double Excitation Contribution : 4.5136 %
||T1||/||T2|| : 4.5995
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 | 114 | | 0.687516 |
| 3 7 | 1 1 | 129 | | 0.687516 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.043502 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057826 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.044387 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057014 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.044387 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.057826 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043502 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.057014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3570 %
Double Excitation Contribution : 4.6430 %
||T1||/||T2|| : 4.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.953915 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.061328 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.060267 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.060267 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043095
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= 0.978111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620205 16.876636
2 0.647694 17.624657
3 0.978113 26.615797
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 -197.998556699214419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8691 %
Double Excitation Contribution : 4.1309 %
||T1||/||T2|| : 4.8174
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 | 114 | | 0.690117 |
| 3 7 | 1 1 | 129 | | -0.690117 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.041797 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057672 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057851 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057672 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.041797 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.057851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4864 %
Double Excitation Contribution : 4.5136 %
||T1||/||T2|| : 4.5995
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 | 114 | | 0.687516 |
| 3 7 | 1 1 | 129 | | 0.687516 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.043502 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057826 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.044387 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.057014 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.044387 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.057826 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043502 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.057014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3570 %
Double Excitation Contribution : 4.6430 %
||T1||/||T2|| : 4.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.953915 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.061328 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.060267 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.060267 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043095
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= 0.647694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619712 16.863235
2 0.647094 17.608317
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= 0.647094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619711 16.863204
2 0.647092 17.608279
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.329576904046945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9624 %
Double Excitation Contribution : 4.0376 %
||T1||/||T2|| : 4.8751
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 | 114 | | 0.690457 |
| 3 7 | 1 1 | 129 | | -0.690457 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.040586 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056840 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.056768 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056840 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.040586 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.056768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6014 %
Double Excitation Contribution : 4.3986 %
||T1||/||T2|| : 4.6620
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 | 114 | | 0.687940 |
| 3 7 | 1 1 | 129 | | 0.687940 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042306 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056893 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.043455 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.055813 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.043455 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.056893 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042306 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.055813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041946
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619680 16.862349
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.356989359701117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9691 %
Double Excitation Contribution : 4.0309 %
||T1||/||T2|| : 4.8794
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 | 114 | | 0.690482 |
| 3 7 | 1 1 | 129 | | -0.690482 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.040517 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056776 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.056700 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056776 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.040517 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.056700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040154
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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= 0.950239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5901293495 16.0582364637
2 0.6100613975 16.6006150777
3 0.9513990017 25.8888837727
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.386539938586537
@@ 5 2 -198.366607890668035
@@ 5 3 -198.025270286401593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8152 %
Double Excitation Contribution (+/-): 0.3987 % / 0.7861 %
||T1||/||T2|| : 9.1325
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 | 114 | | 0.695456 |
| 3 7 | 1 1 | 129 | | 0.695456 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025110 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6976 %
Double Excitation Contribution (+/-): 0.3489 % / 0.9535 %
||T1||/||T2|| : 8.7052
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 | 114 | | -0.699076 |
| 3 7 | 1 1 | 129 | | 0.699076 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025639 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5931 %
Double Excitation Contribution (+/-): 0.4399 % / 0.9670 %
||T1||/||T2|| : 8.3712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.949007 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026894 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.025609 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.029306 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.025609 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023723
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= 0.951399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590134 16.058360
2 0.610066 16.600741
3 0.951403 25.888994
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.025266229763247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8152 %
Double Excitation Contribution (+/-): 0.3987 % / 0.7861 %
||T1||/||T2|| : 9.1325
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 | 114 | | 0.695456 |
| 3 7 | 1 1 | 129 | | 0.695456 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025110 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6976 %
Double Excitation Contribution (+/-): 0.3489 % / 0.9535 %
||T1||/||T2|| : 8.7052
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 | 114 | | -0.699076 |
| 3 7 | 1 1 | 129 | | 0.699076 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025639 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5931 %
Double Excitation Contribution (+/-): 0.4399 % / 0.9670 %
||T1||/||T2|| : 8.3712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.949007 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026894 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.025609 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.029306 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.025609 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023723
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= 0.610066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589518 16.041597
2 0.609505 16.585485
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= 0.609505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589516 16.041549
2 0.609504 16.585436
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.367165699413931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8435 %
Double Excitation Contribution (+/-): 0.3885 % / 0.7680 %
||T1||/||T2|| : 9.2449
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 | 114 | | 0.695556 |
| 3 7 | 1 1 | 129 | | 0.695556 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024519 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7290 %
Double Excitation Contribution (+/-): 0.3404 % / 0.9306 %
||T1||/||T2|| : 8.8137
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 | 114 | | -0.699192 |
| 3 7 | 1 1 | 129 | | 0.699192 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.025022 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022547
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589492 16.040896
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.387177179371065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8450 %
Double Excitation Contribution (+/-): 0.3880 % / 0.7670 %
||T1||/||T2|| : 9.2509
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 | 114 | | 0.695561 |
| 3 7 | 1 1 | 129 | | 0.695561 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024493 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021494
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 1.020670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5409437906 14.7198293221
2 0.7092337183 19.2992312045
3 1.0173867966 27.6845030137
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.435725497517723
@@ 6 2 -198.267435569777035
@@ 6 3 -197.959282491474568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6701 %
Double Excitation Contribution : 4.3299 %
||T1||/||T2|| : 4.7006
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 | 82 | | 0.960791 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.078239 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061113 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045461 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048258 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.042304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4350 %
Double Excitation Contribution : 4.5650 %
||T1||/||T2|| : 4.5723
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 | 83 | | 0.956520 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.080876 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.066398 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.049036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7500 %
Double Excitation Contribution : 8.2500 %
||T1||/||T2|| : 3.3348
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 | 31 | | 0.927657 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.077026 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.121276 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.086991 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073757 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.062537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191572
Printed all double excitations greater than 0.057446
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= 1.017387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540936 14.719616
2 0.709225 19.299006
3 1.017385 27.684460
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.959284057444194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6701 %
Double Excitation Contribution : 4.3299 %
||T1||/||T2|| : 4.7006
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 | 82 | | 0.960791 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.078239 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061113 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045461 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.048258 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.042303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4350 %
Double Excitation Contribution : 4.5650 %
||T1||/||T2|| : 4.5723
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 | 83 | | 0.956520 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.080876 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.066398 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.049036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7500 %
Double Excitation Contribution : 8.2500 %
||T1||/||T2|| : 3.3348
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 | 31 | | 0.927658 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.077026 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.121276 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.086991 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073757 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.062538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191572
Printed all double excitations greater than 0.057446
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= 0.709225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540477 14.707126
2 0.708764 19.286437
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= 0.708764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540476 14.707102
2 0.708763 19.286411
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.267906701515841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7673 %
Double Excitation Contribution : 4.2327 %
||T1||/||T2|| : 4.7566
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 | 82 | | 0.961257 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.076550 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.059465 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044656 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047513 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.041501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5452 %
Double Excitation Contribution : 4.4548 %
||T1||/||T2|| : 4.6312
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 | 83 | | 0.957040 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.079186 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.064697 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.048246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042213
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540272 14.701544
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540271 14.701534
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 -198.436397825354192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8119 %
Double Excitation Contribution : 4.1881 %
||T1||/||T2|| : 4.7830
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 | 82 | | 0.961481 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.075783 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.058722 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044284 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047165 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.041127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040930
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.998768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5276221682 14.3573295356
2 0.7062974357 19.2193308899
3 0.9958679432 27.0989452253
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.449047119956049
@@ 6 2 -198.270371852401325
@@ 6 3 -197.980801344903540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6637 %
Double Excitation Contribution (+/-): 0.3735 % / 0.9628 %
||T1||/||T2|| : 8.5926
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 | 82 | | 0.977535 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035113 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025008 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031267 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.4014 % / 1.0724 %
||T1||/||T2|| : 8.1763
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 | 83 | | 0.975163 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.038492 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028624 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033828 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3221 %
Double Excitation Contribution (+/-): 0.6656 % / 2.0123 %
||T1||/||T2|| : 6.0285
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 | 31 | | 0.926057 |
| 5 2 | 2 1 | 32 | | 0.216857 |
| 5 2 | 3 1 | 33 | | -0.230450 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039739 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.058729 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.044612 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.035976 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.033271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032729
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= 0.995868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527610 14.357000
2 0.706285 19.218980
3 0.995857 27.098652
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.980812117798052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6637 %
Double Excitation Contribution (+/-): 0.3735 % / 0.9628 %
||T1||/||T2|| : 8.5926
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 | 82 | | 0.977535 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035113 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025008 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031267 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.4014 % / 1.0724 %
||T1||/||T2|| : 8.1763
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 | 83 | | 0.975163 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.038492 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028624 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033828 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3221 %
Double Excitation Contribution (+/-): 0.6656 % / 2.0123 %
||T1||/||T2|| : 6.0285
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 | 31 | | 0.926058 |
| 5 2 | 2 1 | 32 | | 0.216857 |
| 5 2 | 3 1 | 33 | | -0.230450 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.039739 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.058729 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.044612 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.035976 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.033272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032729
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= 0.706285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527116 14.343556
2 0.705805 19.205933
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= 0.705805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527114 14.343511
2 0.705803 19.205884
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.270865999989724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.3654 % / 0.9419 %
||T1||/||T2|| : 8.6886
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 | 82 | | 0.977670 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.034345 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.024282 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.030510 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5610 %
Double Excitation Contribution (+/-): 0.3915 % / 1.0475 %
||T1||/||T2|| : 8.2760
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 | 83 | | 0.975314 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.037686 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.027840 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.033034 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.025381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526864 14.336695
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526863 14.336674
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.449806190682125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.3612 % / 0.9310 %
||T1||/||T2|| : 8.7400
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 | 82 | | 0.977743 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.033950 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.023912 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.030120 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.025287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 1.020670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5409437906 14.7198293221
2 0.7092337183 19.2992312045
3 1.0173867966 27.6845030137
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.435725497517723
@@ 7 2 -198.267435569777035
@@ 7 3 -197.959282491474568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6701 %
Double Excitation Contribution : 4.3299 %
||T1||/||T2|| : 4.7006
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 | 90 | | 0.960791 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045461 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.078239 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.042304 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048258 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4350 %
Double Excitation Contribution : 4.5650 %
||T1||/||T2|| : 4.5723
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 | 91 | | 0.956520 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.066398 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.080876 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.049036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7500 %
Double Excitation Contribution : 8.2500 %
||T1||/||T2|| : 3.3348
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 | 39 | | 0.927657 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.077026 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.086991 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.121276 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.062537 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191572
Printed all double excitations greater than 0.057446
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= 1.017387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540936 14.719616
2 0.709225 19.299006
3 1.017385 27.684460
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.959284057444194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6701 %
Double Excitation Contribution : 4.3299 %
||T1||/||T2|| : 4.7006
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 | 90 | | 0.960791 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045461 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.078239 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.042303 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.048258 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4350 %
Double Excitation Contribution : 4.5650 %
||T1||/||T2|| : 4.5723
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 | 91 | | 0.956520 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.066398 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.080876 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.049036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7500 %
Double Excitation Contribution : 8.2500 %
||T1||/||T2|| : 3.3348
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 | 39 | | 0.927658 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.077026 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.086991 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.121276 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.062538 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.191572
Printed all double excitations greater than 0.057446
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= 0.709225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540477 14.707126
2 0.708764 19.286437
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= 0.708764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540476 14.707102
2 0.708763 19.286411
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.267906701515841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7673 %
Double Excitation Contribution : 4.2327 %
||T1||/||T2|| : 4.7566
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 | 90 | | 0.961257 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044656 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.076550 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.041501 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047513 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.059465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5452 %
Double Excitation Contribution : 4.4548 %
||T1||/||T2|| : 4.6312
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 | 91 | | 0.957040 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.064697 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.079186 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.048246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042213
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540272 14.701544
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540271 14.701534
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 -198.436397825354192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8119 %
Double Excitation Contribution : 4.1881 %
||T1||/||T2|| : 4.7830
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 | 90 | | 0.961481 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044284 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.075783 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.041127 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047165 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.058722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040930
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.998768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5276221682 14.3573295356
2 0.7062974357 19.2193308899
3 0.9958679432 27.0989452253
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.449047119956049
@@ 7 2 -198.270371852401325
@@ 7 3 -197.980801344903540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6637 %
Double Excitation Contribution (+/-): 0.3735 % / 0.9628 %
||T1||/||T2|| : 8.5926
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 | 90 | | 0.977535 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025008 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035113 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025901 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.4014 % / 1.0724 %
||T1||/||T2|| : 8.1763
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 | 91 | | 0.975163 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028624 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033828 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.038492 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3221 %
Double Excitation Contribution (+/-): 0.6656 % / 2.0123 %
||T1||/||T2|| : 6.0285
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 | 39 | | 0.926057 |
| 5 3 | 2 1 | 40 | | 0.216857 |
| 5 3 | 3 1 | 41 | | -0.230450 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039739 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.033271 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.044612 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.058729 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.035976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032729
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= 0.995868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527610 14.357000
2 0.706285 19.218980
3 0.995857 27.098652
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.980812117798052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6637 %
Double Excitation Contribution (+/-): 0.3735 % / 0.9628 %
||T1||/||T2|| : 8.5926
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 | 90 | | 0.977535 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025008 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035113 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025901 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.4014 % / 1.0724 %
||T1||/||T2|| : 8.1763
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 | 91 | | 0.975163 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028624 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033828 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.038492 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3221 %
Double Excitation Contribution (+/-): 0.6656 % / 2.0123 %
||T1||/||T2|| : 6.0285
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 | 39 | | 0.926058 |
| 5 3 | 2 1 | 40 | | 0.216857 |
| 5 3 | 3 1 | 41 | | -0.230450 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.039739 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.033272 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.044612 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.058729 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.035976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032729
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= 0.706285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527116 14.343556
2 0.705805 19.205933
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= 0.705805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527114 14.343511
2 0.705803 19.205884
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.270865999989724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.3654 % / 0.9419 %
||T1||/||T2|| : 8.6886
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 | 90 | | 0.977670 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.024282 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.034345 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025498 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.030510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5610 %
Double Excitation Contribution (+/-): 0.3915 % / 1.0475 %
||T1||/||T2|| : 8.2760
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 | 91 | | 0.975314 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.027840 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.033034 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.037686 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.025381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526864 14.336695
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526863 14.336674
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.449806190682096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.3612 % / 0.9310 %
||T1||/||T2|| : 8.7400
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 | 90 | | 0.977743 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.023912 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.033950 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.025287 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.030120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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= 1.291178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6208209029 16.8933961151
2 0.6248174629 17.0021480432
3 1.1683099113 31.7913298720
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.355848385195742
@@ 8 2 -198.351851825250833
@@ 8 3 -197.808359376845232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7564 %
Double Excitation Contribution : 4.2436 %
||T1||/||T2|| : 4.7503
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 | 70 | | 0.689706 |
| 3 6 | 1 1 | 55 | | 0.689706 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.054418 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048024 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.054418 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9051 %
Double Excitation Contribution : 4.0949 %
||T1||/||T2|| : 4.8395
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 | 70 | | 0.690097 |
| 3 6 | 1 1 | 55 | | -0.690096 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.054156 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.046618 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.054156 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.046618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0517 %
Double Excitation Contribution : 99.9483 %
||T1||/||T2|| : 0.0227
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 | 70 | | 0.006153 |
| 2 7 | 2 1 | 71 | | -0.007956 |
| 2 7 | 3 1 | 72 | | -0.008149 |
| 3 6 | 1 1 | 55 | | 0.006153 |
| 3 6 | 2 1 | 56 | | -0.007956 |
| 3 6 | 3 1 | 57 | | -0.008149 |
| 6 3 | 1 1 | 32 | | -0.009315 |
| 7 2 | 1 1 | 17 | | -0.009314 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.578939 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.231242 |
| 1 8 6 6 | 10 2 1 1 | 91 82 | 21499 | 0.202262 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.208043 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.578921 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.208040 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.231239 |
| 4 5 6 6 | 2 10 1 1 | 83 90 | 35875 | 0.202257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.004547
Printed all double excitations greater than 0.199948
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= 1.168310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620557 16.886225
2 0.624543 16.994678
3 1.176905 32.025202
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= 1.176905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620574 16.886667
2 0.624560 16.995139
3 1.176330 32.009564
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= 1.176330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620572 16.886625
2 0.624558 16.995095
3 1.176368 32.010613
Converged root to diff. -0.000039 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.800300874232136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8009 %
Double Excitation Contribution : 4.1991 %
||T1||/||T2|| : 4.7764
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 | 70 | | 0.689867 |
| 3 6 | 1 1 | 55 | | 0.689867 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.053856 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.047466 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.053856 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.047466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9489 %
Double Excitation Contribution : 4.0511 %
||T1||/||T2|| : 4.8667
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 | 70 | | 0.690254 |
| 3 6 | 1 1 | 55 | | -0.690254 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.053594 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.046056 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.053594 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.046056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0556 %
Double Excitation Contribution : 99.9444 %
||T1||/||T2|| : 0.0236
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 | 70 | | 0.006381 |
| 2 7 | 2 1 | 71 | | -0.008069 |
| 2 7 | 3 1 | 72 | | -0.008318 |
| 3 6 | 1 1 | 55 | | 0.006381 |
| 3 6 | 2 1 | 56 | | -0.008070 |
| 3 6 | 3 1 | 57 | | -0.008318 |
| 6 3 | 1 1 | 32 | | -0.009947 |
| 7 2 | 1 1 | 17 | | -0.009947 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.575192 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.237137 |
| 1 8 6 6 | 10 2 1 1 | 91 82 | 21499 | 0.206641 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.206145 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.575167 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.206142 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.237132 |
| 4 5 6 6 | 2 10 1 1 | 83 90 | 35875 | 0.206636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.004718
Printed all double excitations greater than 0.199944
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= 0.624558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619683 16.862432
2 0.623631 16.969869
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= 0.623631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619681 16.862385
2 0.623629 16.969820
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.353039876266507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9682 %
Double Excitation Contribution : 4.0318 %
||T1||/||T2|| : 4.8788
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 | 70 | | 0.690478 |
| 3 6 | 1 1 | 55 | | 0.690478 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051789 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045421 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051789 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.045421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1135 %
Double Excitation Contribution : 3.8865 %
||T1||/||T2|| : 4.9729
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 | 70 | | 0.690854 |
| 3 6 | 1 1 | 55 | | -0.690854 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051520 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.044002 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051520 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.044002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039428
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619677 16.862265
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.356992423535445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9693 %
Double Excitation Contribution : 4.0307 %
||T1||/||T2|| : 4.8795
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 | 70 | | 0.690482 |
| 3 6 | 1 1 | 55 | | 0.690482 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.051779 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.045411 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.051779 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.045411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040153
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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= 1.283732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6107809010 16.6201937642
2 0.6257712972 17.0281031946
3 1.1071894161 30.1281565938
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.365888387159430
@@ 8 2 -198.350897990958686
@@ 8 3 -197.869479872053489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6578 %
Double Excitation Contribution (+/-): 0.3598 % / 0.9825 %
||T1||/||T2|| : 8.5734
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 | 70 | | 0.698930 |
| 3 6 | 1 1 | 55 | | 0.698932 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026411 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023474 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026411 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5662 %
Double Excitation Contribution (+/-): 0.3883 % / 1.0455 %
||T1||/||T2|| : 8.2912
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 | 70 | | 0.699626 |
| 3 6 | 1 1 | 55 | | -0.699629 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026700 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.024256 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026700 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution (+/-): 34.7435 % / 65.2296 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 72 | | -0.007014 |
| 3 6 | 3 1 | 57 | | 0.007012 |
| 6 3 | 1 1 | 32 | | -0.008113 |
| 7 2 | 1 1 | 17 | | 0.008113 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.510609 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.456995 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.206882 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.456992 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.206889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8742
Printed all single excitations greater than 0.003283
Printed all double excitations greater than 0.199973
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= 1.107189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610371 16.609052
2 0.625386 17.017629
3 1.119980 30.476218
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= 1.119980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610398 16.609776
2 0.625411 17.018292
3 1.119113 30.452619
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= 1.119113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610394 16.609671
2 0.625407 17.018185
3 1.119172 30.454224
Converged root to diff. -0.000059 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.857497120026068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6787 %
Double Excitation Contribution (+/-): 0.3540 % / 0.9672 %
||T1||/||T2|| : 8.6420
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 | 70 | | 0.699006 |
| 3 6 | 1 1 | 55 | | 0.699006 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026019 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023084 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026019 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5889 %
Double Excitation Contribution (+/-): 0.3819 % / 1.0292 %
||T1||/||T2|| : 8.3587
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 | 70 | | 0.699709 |
| 3 6 | 1 1 | 55 | | -0.699709 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026293 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.023853 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026293 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0308 %
Double Excitation Contribution (+/-): 33.2552 % / 66.7140 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 3 1 | 72 | | -0.007366 |
| 3 6 | 3 1 | 57 | | 0.007366 |
| 6 3 | 1 1 | 32 | | -0.008779 |
| 7 2 | 1 1 | 17 | | 0.008779 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.492704 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.457621 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.215545 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.457621 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.215545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8688
Printed all single excitations greater than 0.003510
Printed all double excitations greater than 0.199969
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= 0.625407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609526 16.586036
2 0.624598 16.996166
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= 0.624598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609523 16.585965
2 0.624595 16.996093
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.352074332781598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7277 %
Double Excitation Contribution (+/-): 0.3407 % / 0.9315 %
||T1||/||T2|| : 8.8091
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 | 70 | | 0.699188 |
| 3 6 | 1 1 | 55 | | 0.699188 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025112 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6423 %
Double Excitation Contribution (+/-): 0.3669 % / 0.9908 %
||T1||/||T2|| : 8.5236
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 | 70 | | 0.699904 |
| 3 6 | 1 1 | 55 | | -0.699904 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.025356 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023304
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609510 16.585600
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.367159686431307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7291 %
Double Excitation Contribution (+/-): 0.3404 % / 0.9306 %
||T1||/||T2|| : 8.8137
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 | 70 | | 0.699192 |
| 3 6 | 1 1 | 55 | | 0.699192 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025092 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.025092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022547
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.4297190897
Total MP2 energy: -198.9597309697
Total CC2 energy: -198.9621306082
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7951572 | 21.63733 | 174516.840 | 97.10 |
| ^1Ag | 2 | 0.8577895 | 23.34164 | 188263.040 | 96.31 |
| ^1Ag | 3 | 1.0232611 | 27.84435 | 224579.854 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7585944 | 20.64240 | 166492.228 | 99.06 |
| ^3Ag | 2 | 0.7808900 | 21.24910 | 171385.540 | 98.92 |
| ^3Ag | 3 | 0.9750842 | 26.53339 | 214006.237 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5214160 | 14.18845 | 114437.577 | 96.45 |
| ^1B3u | 2 | 0.8307930 | 22.60703 | 182337.986 | 97.59 |
| ^1B3u | 3 | 1.0271345 | 27.94975 | 225429.970 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4969540 | 13.52281 | 109068.797 | 98.82 |
| ^3B3u | 2 | 0.7775764 | 21.15893 | 170658.294 | 99.17 |
| ^3B3u | 3 | 1.0016451 | 27.25615 | 219835.692 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5214160 | 14.18845 | 114437.577 | 96.45 |
| ^1B2u | 2 | 0.8307930 | 22.60703 | 182337.986 | 97.59 |
| ^1B2u | 3 | 1.0271345 | 27.94975 | 225429.970 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4969540 | 13.52281 | 109068.797 | 98.82 |
| ^3B2u | 2 | 0.7775764 | 21.15893 | 170658.294 | 99.17 |
| ^3B2u | 3 | 1.0016451 | 27.25615 | 219835.692 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7948500 | 21.62897 | 174449.407 | 96.79 |
| ^1B1g | 2 | 0.7951575 | 21.63734 | 174516.903 | 96.60 |
| ^1B1g | 3 | 1.0999026 | 29.92987 | 241400.725 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7808900 | 21.24910 | 171385.553 | 98.92 |
| ^3B1g | 2 | 0.7953076 | 21.64142 | 174549.838 | 98.83 |
| ^3B1g | 3 | 1.0921860 | 29.71989 | 239707.119 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6123181 | 16.66202 | 134388.296 | 96.73 |
| ^1B1u | 2 | 0.6360396 | 17.30752 | 139594.562 | 96.36 |
| ^1B1u | 3 | 0.9692682 | 26.37513 | 212729.785 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5826809 | 15.85555 | 127883.675 | 98.99 |
| ^3B1u | 2 | 0.6020180 | 16.38174 | 132127.678 | 98.90 |
| ^3B1u | 3 | 0.9447630 | 25.70831 | 207351.499 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5339166 | 14.52861 | 117181.149 | 96.67 |
| ^1B2g | 2 | 0.7004536 | 19.06031 | 153731.803 | 96.43 |
| ^1B2g | 3 | 1.0104828 | 27.49664 | 221775.334 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5202889 | 14.15778 | 114190.206 | 98.89 |
| ^3B2g | 2 | 0.6976155 | 18.98308 | 153108.908 | 98.77 |
| ^3B2g | 3 | 0.9905827 | 26.95513 | 217407.770 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5339166 | 14.52861 | 117181.149 | 96.67 |
| ^1B3g | 2 | 0.7004536 | 19.06031 | 153731.803 | 96.43 |
| ^1B3g | 3 | 1.0104828 | 27.49664 | 221775.334 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5202889 | 14.15778 | 114190.206 | 98.89 |
| ^3B3g | 2 | 0.6976155 | 18.98308 | 153108.908 | 98.77 |
| ^3B3g | 3 | 0.9905827 | 26.95513 | 217407.770 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6123176 | 16.66201 | 134388.189 | 96.73 |
| ^1Au | 2 | 0.6159010 | 16.75952 | 135174.645 | 96.83 |
| ^1Au | 3 | 1.2837378 | 34.93228 | 281747.879 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6020172 | 16.38172 | 132127.504 | 98.90 |
| ^3Au | 2 | 0.6169212 | 16.78728 | 135398.552 | 98.83 |
| ^3Au | 3 | 1.2766160 | 34.73849 | 280184.817 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1669733699
2 ^1Ag -198.1043410749
3 ^1Ag -197.9388694913
1 ^3Ag -198.2035361955
2 ^3Ag -198.1812406237
3 ^3Ag -197.9870464374
1 ^1B3u -198.4407146372
2 ^1B3u -198.1313376056
3 ^1B3u -197.9349960804
1 ^3B3u -198.4651765987
2 ^3B3u -198.1845541988
3 ^3B3u -197.9604854861
1 ^1B2u -198.4407146372
2 ^1B2u -198.1313376056
3 ^1B2u -197.9349960804
1 ^3B2u -198.4651765987
2 ^3B2u -198.1845541988
3 ^3B2u -197.9604854861
1 ^1B1g -198.1672806174
2 ^1B1g -198.1669730814
3 ^1B1g -197.8622279654
1 ^3B1g -198.1812405634
2 ^3B1g -198.1668230212
3 ^3B1g -197.8699446018
1 ^1B1u -198.3498124702
2 ^1B1u -198.3260909801
3 ^1B1u -197.9928623800
1 ^3B1u -198.3794497083
2 ^3B1u -198.3601126060
3 ^3B1u -198.0173676559
1 ^1B2g -198.4282140051
2 ^1B2g -198.2616769667
3 ^1B2g -197.9516478274
1 ^3B2g -198.4418417443
2 ^3B2g -198.2645150886
3 ^3B2g -197.9715479110
1 ^1B3g -198.4282140051
2 ^1B3g -198.2616769667
3 ^1B3g -197.9516478274
1 ^3B3g -198.4418417443
2 ^3B3g -198.2645150886
3 ^3B3g -197.9715479110
1 ^1Au -198.3498129607
2 ^1Au -198.3462296009
3 ^1Au -197.6783928022
1 ^3Au -198.3601133975
2 ^3Au -198.3452094054
3 ^3Au -197.6855146353
Total SCF energy: -198.4297190897
Total RSTAR energy: -198.9621306082
Total CCSD energy: -198.9635543551
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8003998 | 21.77999 | 175667.442 | 97.10 |
| ^1Ag | 2 | 0.8708320 | 23.69654 | 191125.523 | 96.64 |
| ^1Ag | 3 | 1.0295182 | 28.01461 | 225953.120 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7623674 | 20.74507 | 167320.310 | 99.16 |
| ^3Ag | 2 | 0.7859911 | 21.38791 | 172505.105 | 99.03 |
| ^3Ag | 3 | 0.9787307 | 26.63262 | 214806.553 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5304457 | 14.43416 | 116419.381 | 96.69 |
| ^1B3u | 2 | 0.8308710 | 22.60915 | 182355.110 | 97.26 |
| ^1B3u | 3 | 1.0334085 | 28.12048 | 226806.942 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5042319 | 13.72085 | 110666.119 | 98.97 |
| ^3B3u | 2 | 0.7761935 | 21.12130 | 170354.780 | 99.09 |
| ^3B3u | 3 | 1.0053175 | 27.35608 | 220641.677 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5304457 | 14.43416 | 116419.381 | 96.69 |
| ^1B2u | 2 | 0.8308710 | 22.60915 | 182355.110 | 97.26 |
| ^1B2u | 3 | 1.0334085 | 28.12048 | 226806.942 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5042319 | 13.72085 | 110666.119 | 98.97 |
| ^3B2u | 2 | 0.7761935 | 21.12130 | 170354.780 | 99.09 |
| ^3B2u | 3 | 1.0053175 | 27.35608 | 220641.677 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8004002 | 21.78000 | 175667.527 | 96.62 |
| ^1B1g | 2 | 0.8006053 | 21.78558 | 175712.548 | 96.89 |
| ^1B1g | 3 | 1.1069100 | 30.12055 | 242938.658 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7859921 | 21.38793 | 172505.318 | 99.03 |
| ^3B1g | 2 | 0.8005345 | 21.78365 | 175697.009 | 98.93 |
| ^3B1g | 3 | 1.0998908 | 29.92955 | 241398.118 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6179122 | 16.81425 | 135616.052 | 96.79 |
| ^1B1u | 2 | 0.6455546 | 17.56643 | 141682.858 | 96.58 |
| ^1B1u | 3 | 0.9775952 | 26.60172 | 214557.354 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5866566 | 15.96374 | 128756.242 | 99.09 |
| ^3B1u | 2 | 0.6072825 | 16.52500 | 133283.096 | 99.00 |
| ^3B1u | 3 | 0.9502393 | 25.85733 | 208553.414 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5393539 | 14.67657 | 118374.490 | 96.67 |
| ^1B2g | 2 | 0.7073473 | 19.24790 | 155244.776 | 96.56 |
| ^1B2g | 3 | 1.0206705 | 27.77386 | 224011.272 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5251844 | 14.29099 | 115264.643 | 98.98 |
| ^3B2g | 2 | 0.7037807 | 19.15085 | 154462.013 | 98.90 |
| ^3B2g | 3 | 0.9987682 | 27.17787 | 219204.288 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5393539 | 14.67657 | 118374.490 | 96.67 |
| ^1B3g | 2 | 0.7073473 | 19.24790 | 155244.776 | 96.56 |
| ^1B3g | 3 | 1.0206705 | 27.77386 | 224011.272 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5251844 | 14.29099 | 115264.643 | 98.98 |
| ^3B3g | 2 | 0.7037807 | 19.15085 | 154462.013 | 98.90 |
| ^3B3g | 3 | 0.9987682 | 27.17787 | 219204.288 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6179126 | 16.81426 | 135616.140 | 96.79 |
| ^1Au | 2 | 0.6217742 | 16.91934 | 136463.661 | 96.93 |
| ^1Au | 3 | 1.2911779 | 35.13474 | 283380.801 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6072838 | 16.52503 | 133283.393 | 99.00 |
| ^3Au | 2 | 0.6226275 | 16.94256 | 136650.935 | 98.94 |
| ^3Au | 3 | 1.2837320 | 34.93213 | 281746.613 | 98.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1631545882
2 ^1Ag -198.0927223877
3 ^1Ag -197.9340361779
1 ^3Ag -198.2011869214
2 ^3Ag -198.1775632583
3 ^3Ag -197.9848236777
1 ^1B3u -198.4331086203
2 ^1B3u -198.1326833312
3 ^1B3u -197.9301458791
1 ^3B3u -198.4593224130
2 ^3B3u -198.1873608560
3 ^3B3u -197.9582368942
1 ^1B2u -198.4331086203
2 ^1B2u -198.1326833312
3 ^1B2u -197.9301458791
1 ^3B2u -198.4593224130
2 ^3B2u -198.1873608560
3 ^3B2u -197.9582368942
1 ^1B1g -198.1631541996
2 ^1B1g -198.1629490707
3 ^1B1g -197.8566443742
1 ^3B1g -198.1775622869
2 ^3B1g -198.1630198708
3 ^3B1g -197.8636635902
1 ^1B1u -198.3456421516
2 ^1B1u -198.3179997499
3 ^1B1u -197.9859591100
1 ^3B1u -198.3768977435
2 ^3B1u -198.3562718816
3 ^3B1u -198.0133150759
1 ^1B2g -198.4242004904
2 ^1B2g -198.2562071036
3 ^1B2g -197.9428838915
1 ^3B2g -198.4383699944
2 ^3B2g -198.2597736328
3 ^3B2g -197.9647861198
1 ^1B3g -198.4242004904
2 ^1B3g -198.2562071036
3 ^1B3g -197.9428838915
1 ^3B3g -198.4383699944
2 ^3B3g -198.2597736328
3 ^3B3g -197.9647861198
1 ^1Au -198.3456417481
2 ^1Au -198.3417801584
3 ^1Au -197.6723764085
1 ^3Au -198.3562705254
2 ^3Au -198.3409268753
3 ^3Au -197.6798223201
Total SCF energy: -198.4297190897
Total RSTAR energy: -198.9635543551
Total CC3 energy: -198.9766692881
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8019340 | 21.82173 | 176004.166 | 96.38 |
| ^1Ag | 2 | 0.8714903 | 23.71446 | 191270.019 | 95.51 |
| ^1Ag | 3 | 1.0287716 | 27.99430 | 225789.257 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7654291 | 20.82838 | 167992.260 | 98.95 |
| ^3Ag | 2 | 0.7882623 | 21.44971 | 173003.586 | 98.78 |
| ^3Ag | 3 | 0.9795537 | 26.65501 | 214987.185 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5316368 | 14.46657 | 116680.781 | 95.78 |
| ^1B3u | 2 | 0.8301043 | 22.58829 | 182186.844 | 96.69 |
| ^1B3u | 3 | 1.0309938 | 28.05477 | 226276.991 | 92.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5059792 | 13.76840 | 111049.607 | 98.68 |
| ^3B3u | 2 | 0.7755867 | 21.10479 | 170221.597 | 98.88 |
| ^3B3u | 3 | 1.0034195 | 27.30443 | 220225.124 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5316368 | 14.46657 | 116680.781 | 95.78 |
| ^1B2u | 2 | 0.8301043 | 22.58829 | 182186.844 | 96.69 |
| ^1B2u | 3 | 1.0309938 | 28.05477 | 226276.991 | 92.76 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5059792 | 13.76840 | 111049.607 | 98.68 |
| ^3B2u | 2 | 0.7755867 | 21.10479 | 170221.597 | 98.88 |
| ^3B2u | 3 | 1.0034195 | 27.30443 | 220225.124 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8019348 | 21.82175 | 176004.335 | 95.72 |
| ^1B1g | 2 | 0.8024876 | 21.83680 | 176125.664 | 96.06 |
| ^1B1g | 3 | 1.1043628 | 30.05124 | 242379.613 | 91.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7882665 | 21.44982 | 173004.498 | 98.78 |
| ^3B1g | 2 | 0.8024798 | 21.83659 | 176123.958 | 98.64 |
| ^3B1g | 3 | 1.0989393 | 29.90366 | 241189.297 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6196799 | 16.86235 | 136004.023 | 95.97 |
| ^1B1u | 2 | 0.6470924 | 17.60828 | 142020.361 | 95.60 |
| ^1B1u | 3 | 0.9781126 | 26.61580 | 214670.898 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5894921 | 16.04090 | 129378.562 | 98.84 |
| ^3B1u | 2 | 0.6095036 | 16.58544 | 133770.574 | 98.73 |
| ^3B1u | 3 | 0.9514031 | 25.88899 | 208808.834 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5402715 | 14.70153 | 118575.879 | 95.81 |
| ^1B2g | 2 | 0.7087626 | 19.28641 | 155555.406 | 95.55 |
| ^1B2g | 3 | 1.0173852 | 27.68446 | 223290.246 | 91.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5268631 | 14.33667 | 115633.083 | 98.71 |
| ^3B2g | 2 | 0.7058033 | 19.20588 | 154905.915 | 98.56 |
| ^3B2g | 3 | 0.9958572 | 27.09865 | 218565.383 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5402715 | 14.70153 | 118575.879 | 95.81 |
| ^1B3g | 2 | 0.7087626 | 19.28641 | 155555.406 | 95.55 |
| ^1B3g | 3 | 1.0173852 | 27.68446 | 223290.246 | 91.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5268631 | 14.33667 | 115633.083 | 98.71 |
| ^3B3g | 2 | 0.7058033 | 19.20588 | 154905.915 | 98.56 |
| ^3B3g | 3 | 0.9958572 | 27.09865 | 218565.383 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6196769 | 16.86227 | 136003.350 | 95.97 |
| ^1Au | 2 | 0.6236294 | 16.96982 | 136870.834 | 96.11 |
| ^1Au | 3 | 1.1763684 | 32.01061 | 258183.022 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6095096 | 16.58560 | 133771.894 | 98.73 |
| ^3Au | 2 | 0.6245950 | 16.99609 | 137082.746 | 98.64 |
| ^3Au | 3 | 1.1191722 | 30.45422 | 245629.897 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1747352924
2 ^1Ag -198.1051789498
3 ^1Ag -197.9478977282
1 ^3Ag -198.2112402232
2 ^3Ag -198.1884069409
3 ^3Ag -197.9971155893
1 ^1B3u -198.4450325251
2 ^1B3u -198.1465649406
3 ^1B3u -197.9456754457
1 ^3B3u -198.4706900420
2 ^3B3u -198.2010826173
3 ^3B3u -197.9732497849
1 ^1B2u -198.4450325251
2 ^1B2u -198.1465649406
3 ^1B2u -197.9456754457
1 ^3B2u -198.4706900420
2 ^3B2u -198.2010826173
3 ^3B2u -197.9732497849
1 ^1B1g -198.1747345238
2 ^1B1g -198.1741817068
3 ^1B1g -197.8723065040
1 ^3B1g -198.1884027870
2 ^3B1g -198.1741894828
3 ^3B1g -197.8777299802
1 ^1B1u -198.3569893597
2 ^1B1u -198.3295769040
3 ^1B1u -197.9985566992
1 ^3B1u -198.3871771794
2 ^3B1u -198.3671656994
3 ^3B1u -198.0252662298
1 ^1B2g -198.4363978254
2 ^1B2g -198.2679067015
3 ^1B2g -197.9592840574
1 ^3B2g -198.4498061907
2 ^3B2g -198.2708660000
3 ^3B2g -197.9808121178
1 ^1B3g -198.4363978254
2 ^1B3g -198.2679067015
3 ^1B3g -197.9592840574
1 ^3B3g -198.4498061907
2 ^3B3g -198.2708660000
3 ^3B3g -197.9808121178
1 ^1Au -198.3569924235
2 ^1Au -198.3530398763
3 ^1Au -197.8003008742
1 ^3Au -198.3671596864
2 ^3Au -198.3520743328
3 ^3Au -197.8574971200
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 85595.402 21476.161
Date and time (Linux) : Thu Jan 23 02:03:03 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 hours 46 minutes 39 seconds
Total wall time used in DALTON: 5 hours 57 minutes 57 seconds
Date and time (Linux) : Thu Jan 23 02:03:03 2020
Host name : nazare092.cluster
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