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BSE-PES/Data/diatomics/F2/QZ/f2_f2-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:02:03 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.25000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.625296 0.000000 1.000000 0.000000
IC 16.625296 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30398.20 MHz ( 1.013975 cm-1)
@ Nuclear repulsion energy : 32.400000000000 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 2.44 seconds
Total CPU time used in HERMIT: 2.63 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.386807 -1.835363 -0.786434
Huckel EHT eigenvalues for symmetry : 2
-0.812563
Huckel EHT eigenvalues for symmetry : 3
-0.812563
Huckel EHT eigenvalues for symmetry : 5
-26.387235 -1.433636 -0.540925
Huckel EHT eigenvalues for symmetry : 6
-0.647437
Huckel EHT eigenvalues for symmetry : 7
-0.647437
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.613471848 2.45D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000666
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.765582390 5.20D-01 -1.52D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998181
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.774003728 1.08D-01 -8.42D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000707
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.774821704 3.89D-02 -8.18D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999681
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.774893950 7.34D-03 -7.22D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000002
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.774896662 8.22D-04 -2.71D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999949
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.774896710 9.62D-05 -4.76D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999952
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.774896711 9.79D-06 -6.79D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999952
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.774896711 8.17D-07 -8.19D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.774896710699 8.17D-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 -26.41941005 -1.81526784 -0.78604813 0.45632021 0.64638249
1.41342039 1.96712183 1.99981280 2.38401607 4.08758044
4.19266224 5.07512923 5.20130490 5.25348796 6.56581595
10.75639080 11.42809960 11.82689436 11.90490886 14.50499945
14.64278650 14.88864642 15.02100890
2 B3u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512
4.37265144 5.12007932 5.48470146 11.23105799 11.75744205
14.30392160 14.75924287 15.10962077 15.52541216 31.23223931
33.86911141
3 B2u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512
4.37265144 5.12007932 5.48470146 11.23105799 11.75744205
14.30392160 14.75924287 15.10962077 15.52541216 31.23223931
33.86911141
4 B1g 1.41342039 4.08758044 5.20130490 11.42809960 11.90490886
14.88864642 15.02100890 31.19124607
5 B1u -26.41910223 -1.47136095 0.16040932 0.54242732 0.91875817
1.75643306 2.00882669 2.36888899 3.55444099 5.02854392
5.02936385 5.35680126 5.42092776 6.42112421 7.90544212
11.38101017 11.92540769 12.43061398 13.12271921 14.35970479
14.91549176 15.52744092
6 B2g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276
5.23808968 5.43960894 6.33660755 11.99508903 13.14892061
14.41676915 15.07008863 15.22212838 16.48715689 31.66183168
34.21747208
7 B3g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276
5.23808968 5.43960894 6.33660755 11.99508903 13.14892061
14.41676915 15.07008863 15.22212838 16.48715689 31.66183168
34.21747208
8 Au 1.75643306 5.02936385 5.42092776 11.92540769 12.43061398
14.91549176 15.52744092 31.38883378
E(LUMO) : 0.16040932 au (symmetry 5)
- E(HOMO) : -0.64673588 au (symmetry 6)
------------------------------------------
gap : 0.80714520 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.568 0.298
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.774896710699
@ Nuclear repulsion: 32.400000000000
@ Electronic energy: -231.174896710699
@ Final gradient norm: 0.000000816701
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0067 0.0037 0.0878 0.0228 0.0000 -0.2350
2 F :s 0.0046 0.6391 0.1874 0.0615 0.0535 0.0000 -1.3579
3 F :s -0.0001 0.0022 -0.0112 -0.8718 -0.2387 -0.0000 2.3257
4 F :s -0.0015 0.0017 0.0005 0.0521 0.0012 0.0000 -2.4772
5 F :s -0.0018 -0.0409 0.1266 3.0965 0.4928 -0.0000 -3.6236
6 F :pz -0.0056 -0.1098 0.6388 -0.1045 0.2090 -0.0000 -0.0438
7 F :pz 0.0028 -0.0075 -0.0046 0.1089 -0.5884 0.0000 0.1126
8 F :pz 0.0035 0.0109 0.0197 -0.5367 2.7022 -0.0000 -0.3615
9 F :pz 0.0013 0.0180 -0.0245 0.2890 -1.3825 0.0000 0.2411
10 F :dxx -0.0006 0.0012 0.0008 -0.0318 -0.0065 -0.0038 0.0776
11 F :dyy -0.0006 0.0012 0.0008 -0.0318 -0.0065 0.0038 0.0776
12 F :dzz -0.0001 0.0024 -0.0031 -0.0330 -0.0132 -0.0000 0.0783
13 F :dxx 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 -0.0265 0.1781
14 F :dyy 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 0.0265 0.1781
15 F :dzz -0.0007 0.0008 -0.0027 -0.0586 -0.0063 -0.0000 0.1310
16 F :dxx 0.0000 0.0008 -0.0062 -0.5743 -0.1623 -0.3438 1.3619
17 F :dyy 0.0000 0.0008 -0.0062 -0.5743 -0.1623 0.3438 1.3619
18 F :dzz 0.0001 0.0083 -0.0249 -0.5774 -0.1626 -0.0000 1.1396
19 F :fxxz -0.0001 0.0002 -0.0004 0.0027 -0.0144 -0.0005 0.0017
20 F :fyyz -0.0001 0.0002 -0.0004 0.0027 -0.0144 0.0005 0.0017
21 F :fzzz -0.0001 -0.0002 0.0006 0.0028 -0.0128 0.0000 0.0022
22 F :fxxz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 0.0083 0.0474
23 F :fyyz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 -0.0083 0.0474
24 F :fzzz -0.0002 -0.0036 0.0016 0.0563 -0.2791 0.0000 0.0440
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 0.0071 0.0261
26 F :g500 -0.0003 0.0004 0.0001 -0.0213 -0.0051 0.0000 0.0522
27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 0.0537
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 -0.0071 0.0261
29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 0.0537
30 F :g500 0.0000 0.0008 -0.0010 -0.0111 -0.0057 -0.0000 0.0313
Orbital 8 9 10 11 12 13
1 F :s -0.0305 0.0232 -0.0000 0.0661 -0.3943 -0.0000
2 F :s -0.2859 0.2160 -0.0000 -0.0564 -0.8797 -0.0000
3 F :s 0.2512 -0.2913 -0.0000 -1.2104 5.2568 -0.0000
4 F :s -0.6460 0.7982 0.0000 2.2626 -8.5278 0.0000
5 F :s -0.0407 -0.1444 0.0000 0.3561 -2.7487 0.0000
6 F :pz -0.2561 -0.6658 -0.0000 0.5762 0.2784 0.0000
7 F :pz -1.0954 -1.5254 0.0000 -0.4859 -0.4006 -0.0000
8 F :pz 4.8691 5.9955 0.0000 1.8024 2.1552 -0.0000
9 F :pz -1.0042 -0.4528 0.0000 -0.2039 -0.2267 -0.0000
10 F :dxx 0.0073 -0.0068 -0.0006 -0.0570 0.1588 0.0737
11 F :dyy 0.0073 -0.0068 0.0006 -0.0570 0.1588 -0.0737
12 F :dzz 0.0066 -0.0079 0.0000 0.0204 0.1817 0.0000
13 F :dxx -0.0116 -0.0069 0.0088 -0.0743 0.3983 0.0222
14 F :dyy -0.0116 -0.0069 -0.0088 -0.0743 0.3983 -0.0222
15 F :dzz 0.0979 -0.0397 -0.0000 -0.1407 0.3574 -0.0000
16 F :dxx -0.1213 0.0327 0.0512 -0.1228 1.3971 -0.2310
17 F :dyy -0.1213 0.0327 -0.0512 -0.1228 1.3971 0.2310
18 F :dzz 0.5010 -0.3368 0.0000 -0.4853 1.3632 -0.0000
19 F :fxxz -0.0228 -0.0274 -0.0327 -0.0206 -0.0235 -0.0001
20 F :fyyz -0.0228 -0.0274 0.0327 -0.0206 -0.0235 0.0001
21 F :fzzz -0.0245 -0.0255 -0.0000 -0.0141 -0.0205 0.0000
22 F :fxxz -0.5288 -0.6660 0.3421 -0.2016 -0.2929 -0.0097
23 F :fyyz -0.5288 -0.6660 -0.3421 -0.2016 -0.2929 0.0097
24 F :fzzz -0.5081 -0.6986 -0.0000 -0.4011 -0.3584 0.0000
25 F :g500 0.0072 -0.0068 -0.0010 -0.0295 0.0554 0.0476
26 F :g500 0.0145 -0.0135 -0.0000 -0.0589 0.1108 0.0000
27 F :g500 0.0010 0.0018 -0.0069 0.0012 0.1211 0.0510
28 F :g500 0.0072 -0.0068 0.0010 -0.0295 0.0554 -0.0476
29 F :g500 0.0010 0.0018 0.0069 0.0012 0.1211 -0.0510
30 F :g500 -0.0089 0.0021 0.0000 0.0247 0.0709 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6814 0.3318 -0.1851 -0.7102 0.1498 0.0000 -0.5761
2 F :px -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547
3 F :px 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073
4 F :px -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607
5 F :dxz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242
6 F :dxz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146
7 F :dxz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059
8 F :fxxx 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702
9 F :fxyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702
10 F :fxzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783
11 F :fxxx -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436
12 F :fxyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436
13 F :fxzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437
14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141
15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141
16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127
Orbital 8 9 10 11
1 F :px 0.0207 0.2434 0.0000 5.3028
2 F :px -0.0395 -0.2274 -0.0000 -2.5163
3 F :px 0.3799 0.3501 -0.0000 -5.7948
4 F :px -0.0240 -0.0962 -0.0000 -1.0790
5 F :dxz 0.1493 -0.0144 0.0000 -0.0248
6 F :dxz 0.0046 0.4411 -0.0000 0.3411
7 F :dxz -0.4394 -0.0228 -0.0000 0.0002
8 F :fxxx -0.0050 -0.0070 -0.0018 0.0485
9 F :fxyy -0.0050 -0.0070 0.0055 0.0485
10 F :fxzz -0.0151 0.0148 0.0000 0.0264
11 F :fxxx -0.1191 -0.0511 -0.0031 0.5648
12 F :fxyy -0.1191 -0.0511 0.0094 0.5648
13 F :fxzz 0.0965 -0.1060 0.0000 0.5594
14 F :g500 0.0878 0.1107 -0.1437 -0.0549
15 F :g500 0.0878 0.1107 0.4312 -0.0549
16 F :g500 0.1088 -0.2541 0.0000 -0.0259
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6814 0.3318 -0.1851 -0.7102 0.1498 -0.0000 -0.5761
2 F :py -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547
3 F :py 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073
4 F :py -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607
5 F :dyz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242
6 F :dyz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146
7 F :dyz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059
8 F :fxxy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702
9 F :fyyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702
10 F :fyzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783
11 F :fxxy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436
12 F :fyyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436
13 F :fyzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437
14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141
15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141
16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127
Orbital 8 9 10 11
1 F :py 0.0207 0.2434 -0.0000 5.3028
2 F :py -0.0395 -0.2274 0.0000 -2.5163
3 F :py 0.3799 0.3501 0.0000 -5.7948
4 F :py -0.0240 -0.0962 0.0000 -1.0790
5 F :dyz 0.1493 -0.0144 0.0000 -0.0248
6 F :dyz 0.0046 0.4411 -0.0000 0.3411
7 F :dyz -0.4394 -0.0228 -0.0000 0.0002
8 F :fxxy -0.0050 -0.0070 0.0055 0.0485
9 F :fyyy -0.0050 -0.0070 -0.0018 0.0485
10 F :fyzz -0.0151 0.0148 0.0000 0.0264
11 F :fxxy -0.1191 -0.0511 0.0094 0.5648
12 F :fyyy -0.1191 -0.0511 -0.0031 0.5648
13 F :fyzz 0.0965 -0.1060 -0.0000 0.5594
14 F :g500 0.0878 0.1107 0.4312 -0.0549
15 F :g500 0.0878 0.1107 -0.1437 -0.0549
16 F :g500 0.1088 -0.2541 -0.0000 -0.0259
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0077 -0.0011 0.1473 -0.0112 -0.0000 -0.1782 -0.0341
2 F :dxy 0.0531 0.0176 0.0444 0.0053 0.0000 3.9179 0.8825
3 F :dxy 0.6876 0.1024 -0.4621 -0.0168 0.0000 0.1083 -0.0033
4 F :fxyz 0.0009 -0.0653 -0.0002 0.0238 -0.0000 -0.1827 0.7861
5 F :fxyz -0.0167 0.6841 -0.0194 0.0493 0.0000 0.0772 -0.3066
6 F :g500 -0.0143 -0.0020 0.0953 -0.0758 -0.2041 -0.4979 -0.1067
7 F :g500 -0.0143 -0.0020 0.0953 -0.0758 0.2041 -0.4979 -0.1067
8 F :g500 -0.0137 -0.0138 0.1020 0.4538 -0.0000 -0.4865 -0.1374
Orbital 8
1 F :dxy -3.7856
2 F :dxy 15.3351
3 F :dxy -0.4302
6 F :g500 -1.6352
7 F :g500 -1.6352
8 F :g500 -1.6429
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0040 0.0014 0.0344 0.0931 0.0000 -0.1024
2 F :s 0.0043 0.7052 -0.2619 0.0558 0.1410 0.0000 -0.6056
3 F :s -0.0002 0.0088 -0.0088 -0.2784 -1.1941 -0.0000 0.8982
4 F :s -0.0012 0.0041 0.0461 0.1891 -1.1411 0.0000 -1.1285
5 F :s -0.0013 0.0138 -0.6580 -0.2770 9.8234 -0.0000 0.1294
6 F :pz -0.0054 0.1160 0.6786 -0.4347 0.0812 0.0000 -0.6923
7 F :pz 0.0032 -0.0008 0.0561 0.2794 -0.1971 -0.0000 -0.6551
8 F :pz 0.0017 -0.0165 -0.2878 -1.5313 0.9807 0.0000 3.3083
9 F :pz 0.0011 -0.0151 0.6428 1.6617 -3.0669 0.0000 -1.1479
10 F :dxx -0.0005 0.0022 -0.0022 -0.0114 -0.0354 -0.0026 0.0308
11 F :dyy -0.0005 0.0022 -0.0022 -0.0114 -0.0354 0.0026 0.0308
12 F :dzz -0.0001 0.0004 -0.0000 -0.0132 -0.0358 -0.0000 0.0347
13 F :dxx 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 -0.0379 0.0618
14 F :dyy 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 0.0379 0.0618
15 F :dzz -0.0009 -0.0005 0.0043 -0.0071 -0.1084 0.0000 0.0545
16 F :dxx 0.0000 0.0051 0.0107 -0.1175 -1.0553 -0.4049 0.3185
17 F :dyy 0.0000 0.0051 0.0107 -0.1175 -1.0553 0.4049 0.3185
18 F :dzz 0.0004 -0.0002 -0.0043 -0.3065 -0.9334 -0.0000 1.1051
19 F :fxxz -0.0001 -0.0000 0.0028 0.0121 -0.0047 0.0008 -0.0299
20 F :fyyz -0.0001 -0.0000 0.0028 0.0121 -0.0047 -0.0008 -0.0299
21 F :fzzz -0.0001 0.0002 0.0024 0.0084 -0.0030 0.0000 -0.0209
22 F :fxxz 0.0000 0.0007 0.0329 0.1526 -0.0903 -0.0076 -0.3659
23 F :fyyz 0.0000 0.0007 0.0329 0.1526 -0.0903 0.0076 -0.3659
24 F :fzzz -0.0001 0.0014 0.0377 0.1797 -0.1105 -0.0000 -0.4430
25 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 0.0085 0.0132
26 F :g500 -0.0003 0.0009 -0.0009 -0.0083 -0.0241 0.0000 0.0263
27 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 0.0080 0.0136
28 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 -0.0085 0.0132
29 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 -0.0080 0.0136
30 F :g500 0.0000 0.0001 0.0000 -0.0041 -0.0119 -0.0000 0.0088
Orbital 8 9 10 11 12
1 F :s -0.2075 0.0523 0.1036 -0.0000 -0.3778
2 F :s -1.1946 0.2730 0.1449 -0.0000 -0.8629
3 F :s 2.5209 -1.2426 -1.0972 0.0000 6.1872
4 F :s -1.0704 0.9593 2.0558 -0.0000 -8.6985
5 F :s -10.1101 -0.1324 -1.2736 -0.0000 -7.8785
6 F :pz 0.1556 0.1140 -0.2612 -0.0000 0.1067
7 F :pz 0.2460 -3.9687 0.4705 0.0000 0.0996
8 F :pz -1.2133 15.7857 -3.9572 0.0000 -0.8519
9 F :pz 2.3946 0.0871 1.1904 0.0000 1.4855
10 F :dxx 0.0733 -0.0308 -0.0613 -0.0362 0.1478
11 F :dyy 0.0733 -0.0308 -0.0613 0.0362 0.1478
12 F :dzz 0.0646 0.0031 -0.0064 0.0000 0.1983
13 F :dxx 0.1952 -0.0459 -0.1064 -0.0102 0.4487
14 F :dyy 0.1952 -0.0459 -0.1064 0.0102 0.4487
15 F :dzz 0.1902 -0.2397 0.0161 0.0000 0.5791
16 F :dxx 1.9291 -0.3693 -0.0247 0.0731 2.1881
17 F :dyy 1.9291 -0.3693 -0.0247 -0.0731 2.1881
18 F :dzz 1.2100 -2.5598 -0.8367 0.0000 1.5593
19 F :fxxz 0.0084 -0.0237 0.0725 -0.0261 0.0120
20 F :fyyz 0.0084 -0.0237 0.0725 0.0261 0.0120
21 F :fzzz 0.0033 -0.0244 0.0532 -0.0000 0.0006
22 F :fxxz 0.1170 -1.4759 0.6342 0.3478 0.0978
23 F :fyyz 0.1170 -1.4759 0.6342 -0.3478 0.0978
24 F :fzzz 0.1630 -1.5166 0.7970 -0.0000 0.1759
25 F :g500 0.0240 -0.0203 -0.0254 -0.0239 0.0519
26 F :g500 0.0480 -0.0406 -0.0509 0.0000 0.1038
27 F :g500 0.0598 -0.0068 -0.0044 -0.0172 0.1457
28 F :g500 0.0240 -0.0203 -0.0254 0.0239 0.0519
29 F :g500 0.0598 -0.0068 -0.0044 0.0172 0.1457
30 F :g500 0.0269 0.0164 0.0027 0.0000 0.0753
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7523 -0.3060 -0.5020 0.4154 0.0000 0.6160 -0.2251
2 F :px -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547
3 F :px -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086
4 F :px 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487
5 F :dxz 0.0001 0.0023 0.0009 -0.0060 0.0000 -0.0312 -0.1669
6 F :dxz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085
7 F :dxz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383
8 F :fxxx 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120
9 F :fxyy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120
10 F :fxzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108
11 F :fxxx 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075
12 F :fxyy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075
13 F :fxzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838
14 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095
15 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095
16 F :g500 0.0001 0.0012 -0.0130 -0.0173 0.0000 -0.0192 -0.0938
Orbital 8 9 10 11
1 F :px 0.0161 0.0000 1.2928 5.0319
2 F :px 0.6501 -0.0000 -0.5922 -2.2945
3 F :px -2.3516 -0.0000 -1.5622 -5.8593
4 F :px -0.0853 -0.0000 -0.3059 -0.9065
5 F :dxz -0.0552 0.0000 -0.0173 0.0335
6 F :dxz 0.0719 -0.0000 0.5662 -0.8692
7 F :dxz 1.1089 0.0000 0.2686 -0.0801
8 F :fxxx -0.0085 0.0047 0.0559 0.0205
9 F :fxyy -0.0085 -0.0140 0.0559 0.0205
10 F :fxzz 0.0450 0.0000 -0.1272 0.1083
11 F :fxxx 0.3995 0.0009 0.1544 0.5778
12 F :fxyy 0.3995 -0.0028 0.1544 0.5778
13 F :fxzz -0.4645 0.0000 0.0423 0.5932
14 F :g500 -0.0349 -0.1449 -0.2315 0.1407
15 F :g500 -0.0349 0.4346 -0.2315 0.1407
16 F :g500 -0.0571 0.0000 0.1337 0.0714
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7523 -0.3060 -0.5020 0.4154 -0.0000 0.6160 -0.2251
2 F :py -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547
3 F :py -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086
4 F :py 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487
5 F :dyz 0.0001 0.0023 0.0009 -0.0060 -0.0000 -0.0312 -0.1669
6 F :dyz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085
7 F :dyz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383
8 F :fxxy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120
9 F :fyyy 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120
10 F :fyzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108
11 F :fxxy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075
12 F :fyyy 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075
13 F :fyzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838
14 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095
15 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095
16 F :g500 0.0001 0.0012 -0.0130 -0.0173 -0.0000 -0.0192 -0.0938
Orbital 8 9 10 11
1 F :py 0.0161 0.0000 1.2928 5.0319
2 F :py 0.6501 -0.0000 -0.5922 -2.2945
3 F :py -2.3516 -0.0000 -1.5622 -5.8593
4 F :py -0.0853 -0.0000 -0.3059 -0.9065
5 F :dyz -0.0552 0.0000 -0.0173 0.0335
6 F :dyz 0.0719 -0.0000 0.5662 -0.8692
7 F :dyz 1.1089 -0.0000 0.2686 -0.0801
8 F :fxxy -0.0085 -0.0140 0.0559 0.0205
9 F :fyyy -0.0085 0.0047 0.0559 0.0205
10 F :fyzz 0.0450 0.0000 -0.1272 0.1083
11 F :fxxy 0.3995 -0.0028 0.1544 0.5778
12 F :fyyy 0.3995 0.0009 0.1544 0.5778
13 F :fyzz -0.4645 0.0000 0.0423 0.5932
14 F :g500 -0.0349 0.4346 -0.2315 0.1407
15 F :g500 -0.0349 -0.1449 -0.2315 0.1407
16 F :g500 -0.0571 0.0000 0.1337 0.0714
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0053 0.0723 0.1425 -0.0000 0.0074 -0.1967 0.0398
2 F :dxy 0.0758 0.0203 0.0025 0.0000 -0.0657 4.0427 -0.6118
3 F :dxy 0.8099 -0.1461 -0.5903 0.0000 0.0566 0.1325 -0.0999
4 F :fxyz -0.0017 0.0521 -0.0325 0.0000 -0.1014 -0.1118 -0.8217
5 F :fxyz 0.0151 -0.6956 0.4344 -0.0000 -0.0465 0.0415 0.4510
6 F :g500 -0.0170 0.0478 0.0904 -0.2042 -0.0735 -0.5112 0.0941
7 F :g500 -0.0170 0.0478 0.0904 0.2042 -0.0735 -0.5112 0.0941
8 F :g500 -0.0159 0.0345 0.1016 -0.0000 0.4731 -0.5168 -0.0027
Orbital 8
1 F :dxy -3.7924
2 F :dxy 15.3373
3 F :dxy -0.4783
6 F :g500 -1.6344
7 F :g500 -1.6344
8 F :g500 -1.6280
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Wed Jan 22 20:02:04 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.4113073776063345
Iter. 1: Coupled cluster CC2 energy : -199.4112638545244067
Iter. 2: Coupled cluster CC2 energy : -199.4174147790882330
Iter. 3: Coupled cluster CC2 energy : -199.4183879564855317
Iter. 4: Coupled cluster CC2 energy : -199.4182890923003981
Iter. 5: Coupled cluster CC2 energy : -199.4182779827193315
Iter. 6: Coupled cluster CC2 energy : -199.4182872888256952
Iter. 7: Coupled cluster CC2 energy : -199.4182870640633780
Iter. 8: Coupled cluster CC2 energy : -199.4182870488946548
Iter. 9: Coupled cluster CC2 energy : -199.4182870418235041
CC2 energy converged to within 0.10D-07 is -199.418287041824
Final 2-norm of the CC vector function: 1.07453606D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7748967107
Total MP2 energy: -199.4113073776
Total CC2 energy: -199.4182870418
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8887206869 24.1833200662
2 0.9077234118 24.7004105162
3 0.9111954106 24.7948884095
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.529566354936378
@@ 1 2 -198.510563629975877
@@ 1 3 -198.507091631175314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9061 %
Double Excitation Contribution : 4.0939 %
||T1||/||T2|| : 4.8401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.199273 |
| 3 3 | 1 1 | 97 | | -0.199273 |
| 6 6 | 1 1 | 168 | | -0.661767 |
| 7 7 | 1 1 | 183 | | 0.661767 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.043312 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.043312 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.071342 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.071342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7177 %
Double Excitation Contribution : 4.2823 %
||T1||/||T2|| : 4.7278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.861880 |
| 2 2 | 1 1 | 82 | | 0.279701 |
| 3 3 | 1 1 | 97 | | 0.279701 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.057290 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | 56083 | 0.046954 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.052937 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.052937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6784 %
Double Excitation Contribution : 6.3216 %
||T1||/||T2|| : 3.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.358768 |
| 2 2 | 1 1 | 82 | | 0.313575 |
| 3 3 | 1 1 | 97 | | 0.313575 |
| 6 6 | 1 1 | 168 | | 0.547031 |
| 7 7 | 1 1 | 183 | | 0.547031 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.082352 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.082352 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.073800 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.073800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193575
Printed all double excitations greater than 0.050286
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8331521955 22.6712244960
2 0.8694963800 23.6602000653
3 0.8886419874 24.1811785448
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.585134846363957
@@ 1 2 -198.548790661824370
@@ 1 3 -198.529645054401897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9361 %
Double Excitation Contribution (+/-): 0.4749 % / 0.5890 %
||T1||/||T2|| : 9.6433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.250703 |
| 2 2 | 1 1 | 82 | | -0.378844 |
| 3 3 | 1 1 | 97 | | -0.378844 |
| 6 6 | 1 1 | 168 | | 0.544389 |
| 7 7 | 1 1 | 183 | | 0.544389 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.025185 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.025185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6812 %
Double Excitation Contribution (+/-): 0.4311 % / 0.8878 %
||T1||/||T2|| : 8.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.332680 |
| 3 3 | 1 1 | 97 | | 0.332680 |
| 6 6 | 1 1 | 168 | | 0.615781 |
| 7 7 | 1 1 | 183 | | -0.615781 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.026240 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | 0.027655 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.029588 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | -0.027655 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.029588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7996 %
Double Excitation Contribution (+/-): 0.3857 % / 0.8148 %
||T1||/||T2|| : 9.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.900358 |
| 5 5 | 1 2 | 140 | | -0.334580 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.031919 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.024676 |
| 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.024116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021913
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270202903 6.1775363428
2 0.7346658287 19.9912741308
3 0.8227303422 22.3876314436
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.191266751523642
@@ 2 2 -198.683621213118528
@@ 2 3 -198.595556699594283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1717 %
Double Excitation Contribution : 3.8283 %
||T1||/||T2|| : 5.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.956138 |
| 5 6 | 2 1 | 112 | | -0.206183 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.110640 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.052652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6180 %
Double Excitation Contribution : 5.3820 %
||T1||/||T2|| : 4.1929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.944532 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.046508 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.103047 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.057103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2328 %
Double Excitation Contribution : 6.7672 %
||T1||/||T2|| : 3.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.955796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.053279 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.058982 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.151659 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.069058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193114
Printed all double excitations greater than 0.052028
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771177752 4.8196198318
2 0.7202973065 19.6002867524
3 0.8052812678 21.9128179751
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.241169266609944
@@ 2 2 -198.697989735329884
@@ 2 3 -198.613005774028068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8768 %
Double Excitation Contribution (+/-): 0.2885 % / 0.8347 %
||T1||/||T2|| : 9.3824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.965128 |
| 5 6 | 2 1 | 112 | | -0.225800 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.023516 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.047266 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.024511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1733 %
Double Excitation Contribution (+/-): 0.6380 % / 1.1888 %
||T1||/||T2|| : 7.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.233506 |
| 5 6 | 1 1 | 111 | | 0.203727 |
| 5 6 | 2 1 | 112 | | 0.933952 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.052213 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.048850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2145 %
Double Excitation Contribution (+/-): 1.0663 % / 1.7192 %
||T1||/||T2|| : 5.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.947011 |
| 5 6 | 2 1 | 112 | | -0.198459 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.033412 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.069036 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.077505 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.035043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.033380
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270202903 6.1775363428
2 0.7346658287 19.9912741308
3 0.8227303422 22.3876314436
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.191266751523614
@@ 3 2 -198.683621213118528
@@ 3 3 -198.595556699594283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1717 %
Double Excitation Contribution : 3.8283 %
||T1||/||T2|| : 5.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.956138 |
| 5 7 | 2 1 | 120 | | -0.206183 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.110640 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.052652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6180 %
Double Excitation Contribution : 5.3820 %
||T1||/||T2|| : 4.1929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.944532 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.046508 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.103047 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.057103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2328 %
Double Excitation Contribution : 6.7672 %
||T1||/||T2|| : 3.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.955796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.053279 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.058982 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.151659 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.069058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193114
Printed all double excitations greater than 0.052028
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771177752 4.8196198318
2 0.7202973065 19.6002867524
3 0.8052812678 21.9128179751
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.241169266609916
@@ 3 2 -198.697989735329884
@@ 3 3 -198.613005774028068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8768 %
Double Excitation Contribution (+/-): 0.2885 % / 0.8347 %
||T1||/||T2|| : 9.3824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.965128 |
| 5 7 | 2 1 | 120 | | -0.225800 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.047266 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.024511 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.023516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1733 %
Double Excitation Contribution (+/-): 0.6380 % / 1.1888 %
||T1||/||T2|| : 7.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.233506 |
| 5 7 | 1 1 | 119 | | 0.203727 |
| 5 7 | 2 1 | 120 | | 0.933952 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.052213 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.048850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2145 %
Double Excitation Contribution (+/-): 1.0663 % / 1.7192 %
||T1||/||T2|| : 5.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.947011 |
| 5 7 | 2 1 | 120 | | -0.198459 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.069036 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.033412 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.077505 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.035043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.033380
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8887204279 24.1833130200
2 0.8888300378 24.1862956558
3 0.9240186953 25.1438277338
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.529566613882309
@@ 4 2 -198.529457004028814
@@ 4 3 -198.494268346568987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5422 %
Double Excitation Contribution : 4.4578 %
||T1||/||T2|| : 4.6295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.198739 |
| 3 2 | 1 1 | 25 | | -0.199059 |
| 6 7 | 1 1 | 86 | | 0.660013 |
| 7 6 | 1 1 | 71 | | 0.661004 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.071264 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.071157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8188 %
Double Excitation Contribution : 4.1812 %
||T1||/||T2|| : 4.7871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.213811 |
| 3 2 | 1 1 | 25 | | 0.213678 |
| 6 7 | 1 1 | 86 | | 0.656865 |
| 7 6 | 1 1 | 71 | | -0.656429 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.070014 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.070060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8140 %
Double Excitation Contribution : 7.1860 %
||T1||/||T2|| : 3.5939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.654984 |
| 3 2 | 1 1 | 25 | | 0.654785 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.111266 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.111301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.192680
Printed all double excitations greater than 0.053613
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8694962568 23.6601967118
2 0.8892704967 24.1982811529
3 0.9201865828 25.0395506490
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.548790785065478
@@ 4 2 -198.529016545100376
@@ 4 3 -198.498100459039364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6812 %
Double Excitation Contribution (+/-): 0.4311 % / 0.8878 %
||T1||/||T2|| : 8.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.332684 |
| 3 2 | 1 1 | 25 | | -0.332678 |
| 6 7 | 1 1 | 86 | | 0.615782 |
| 7 6 | 1 1 | 71 | | 0.615779 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.027656 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029589 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.027656 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3795 %
Double Excitation Contribution (+/-): 0.5380 % / 1.0825 %
||T1||/||T2|| : 7.7916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.217612 |
| 3 2 | 1 1 | 25 | | 0.217608 |
| 6 7 | 1 1 | 86 | | 0.665072 |
| 7 6 | 1 1 | 71 | | -0.665066 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.033175 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.035464 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.033174 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.035464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8344 %
Double Excitation Contribution (+/-): 1.2403 % / 1.9253 %
||T1||/||T2|| : 5.5308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.615241 |
| 3 2 | 1 1 | 25 | | 0.615141 |
| 6 7 | 1 1 | 86 | | 0.322371 |
| 7 6 | 1 1 | 71 | | 0.322317 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.051430 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.051444 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.056028 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.056043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035584
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.169
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5996404027 16.3170453853
2 0.7610983821 20.7105404976
3 0.8267203882 22.4962061170
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.818646639139246
@@ 5 2 -198.657188659698818
@@ 5 3 -198.591566653643468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5920 %
Double Excitation Contribution : 3.4080 %
||T1||/||T2|| : 5.3238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.298757 |
| 3 7 | 1 1 | 184 | | -0.298757 |
| 5 1 | 1 3 | 57 | | 0.864147 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.075552 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.041135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196562
Printed all double excitations greater than 0.036922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1067 %
Double Excitation Contribution : 4.8933 %
||T1||/||T2|| : 4.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.687323 |
| 3 7 | 1 1 | 184 | | 0.687323 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.080734 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.080734 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.069117 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.069117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2878 %
Double Excitation Contribution : 5.7122 %
||T1||/||T2|| : 4.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.593281 |
| 3 7 | 1 1 | 184 | | 0.593281 |
| 5 1 | 1 3 | 57 | | 0.382912 |
| 5 1 | 2 3 | 58 | | 0.235780 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.087309 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.087309 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.064081 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.052727 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.052727 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.064081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194204
Printed all double excitations greater than 0.047800
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.169
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3598389409 9.7917156732
2 0.7269290990 19.7807470070
3 0.7482430589 20.3607293576
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.058448100971390
@@ 5 2 -198.691357942797509
@@ 5 3 -198.670043982944833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4786 %
Double Excitation Contribution (+/-): 0.1397 % / 0.3817 %
||T1||/||T2|| : 13.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.959784 |
| 5 1 | 2 3 | 58 | | -0.255670 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4388 %
Double Excitation Contribution (+/-): 0.6639 % / 0.8973 %
||T1||/||T2|| : 7.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.687612 |
| 3 7 | 1 1 | 184 | | 0.687612 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.039071 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.039071 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.034958 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.034958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2371 %
Double Excitation Contribution (+/-): 0.6382 % / 1.1247 %
||T1||/||T2|| : 7.4650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.696076 |
| 3 7 | 1 1 | 184 | | -0.696076 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.039956 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | -0.039956 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.028216 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.028216 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.037385 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | 0.037385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026555
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3926257336 10.6838896879
2 0.6545826970 17.8121012666
3 0.8426897362 22.9307541806
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.025661308214609
@@ 6 2 -198.763704344775959
@@ 6 3 -198.575597305656657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7738 %
Double Excitation Contribution : 5.2262 %
||T1||/||T2|| : 4.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.950157 |
| 5 2 | 2 1 | 47 | | -0.201024 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.064114 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.143112 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.052980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9006 %
Double Excitation Contribution : 5.0994 %
||T1||/||T2|| : 4.3140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.963158 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.055276 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.111454 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056441 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.049361 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.049793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.045163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2670 %
Double Excitation Contribution : 4.7330 %
||T1||/||T2|| : 4.4865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.940360 |
| 5 2 | 2 1 | 47 | | -0.225031 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.052439 |
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.100839 |
| 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | 0.049366 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.047384 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.047766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043511
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3536374649 9.6229649273
2 0.6420728666 17.4716914639
3 0.8380008296 22.8031625423
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.064649576964740
@@ 6 2 -198.776214175219650
@@ 6 3 -198.580286212232664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6559 %
Double Excitation Contribution (+/-): 0.2968 % / 1.0473 %
||T1||/||T2|| : 8.5674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.965527 |
| 5 2 | 2 1 | 47 | | -0.217928 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.029417 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.058278 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.025981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1541 %
Double Excitation Contribution (+/-): 0.6801 % / 1.1658 %
||T1||/||T2|| : 7.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.977579 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.027243 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.055181 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.052150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2973 %
Double Excitation Contribution (+/-): 0.5868 % / 1.1158 %
||T1||/||T2|| : 7.5981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.936100 |
| 5 2 | 2 1 | 47 | | -0.298185 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.048453 |
| 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.048951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026097
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3926257336 10.6838896880
2 0.6545826970 17.8121012666
3 0.8426897362 22.9307541806
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.025661308214609
@@ 7 2 -198.763704344775959
@@ 7 3 -198.575597305656657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7738 %
Double Excitation Contribution : 5.2262 %
||T1||/||T2|| : 4.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.950157 |
| 5 3 | 2 1 | 55 | | -0.201024 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.064114 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.143112 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.052980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9006 %
Double Excitation Contribution : 5.0994 %
||T1||/||T2|| : 4.3140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.963158 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.055276 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.111454 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056441 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.049361 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.049793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.045163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2670 %
Double Excitation Contribution : 4.7330 %
||T1||/||T2|| : 4.4865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.940360 |
| 5 3 | 2 1 | 55 | | -0.225031 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.052439 |
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.100839 |
| 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | 0.049366 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.047384 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.047766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043511
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3536374649 9.6229649273
2 0.6420728666 17.4716914639
3 0.8380008296 22.8031625423
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.064649576964740
@@ 7 2 -198.776214175219621
@@ 7 3 -198.580286212232664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6559 %
Double Excitation Contribution (+/-): 0.2968 % / 1.0473 %
||T1||/||T2|| : 8.5674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.965527 |
| 5 3 | 2 1 | 55 | | -0.217928 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.029417 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.058278 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.025981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1541 %
Double Excitation Contribution (+/-): 0.6801 % / 1.1658 %
||T1||/||T2|| : 7.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.977579 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.027243 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.055181 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.052150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2973 %
Double Excitation Contribution (+/-): 0.5868 % / 1.1158 %
||T1||/||T2|| : 7.5981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.936100 |
| 5 3 | 2 1 | 55 | | -0.298185 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.048453 |
| 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.048951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026097
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7611002804 20.7105921532
2 0.7629900404 20.7620151367
3 1.0511501897 28.6032516754
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.657186761389056
@@ 8 2 -198.655297001458422
@@ 8 3 -198.367136852083718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1067 %
Double Excitation Contribution : 4.8933 %
||T1||/||T2|| : 4.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.687396 |
| 3 6 | 1 1 | 71 | | 0.687252 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.080717 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.080735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2637 %
Double Excitation Contribution : 4.7363 %
||T1||/||T2|| : 4.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.687635 |
| 3 6 | 1 1 | 71 | | 0.687695 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.080770 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.080763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3281 %
Double Excitation Contribution : 6.6719 %
||T1||/||T2|| : 3.7401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.681626 |
| 7 2 | 1 1 | 25 | | 0.681696 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.107133 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.107119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.193213
Printed all double excitations greater than 0.051660
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7482463304 20.3608183791
2 0.7632452644 20.7689601349
3 1.0436478298 28.3991020774
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.670040711465447
@@ 8 2 -198.655041777465129
@@ 8 3 -198.374639211992161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2372 %
Double Excitation Contribution (+/-): 0.6381 % / 1.1246 %
||T1||/||T2|| : 7.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.696104 |
| 3 6 | 1 1 | 71 | | 0.696047 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.039950 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.039953 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.037379 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.037382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0928 %
Double Excitation Contribution (+/-): 0.6838 % / 1.2235 %
||T1||/||T2|| : 7.1716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.697800 |
| 3 6 | 1 1 | 71 | | 0.697826 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.040989 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.040987 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.038361 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.038360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2736 %
Double Excitation Contribution (+/-): 1.0324 % / 1.6940 %
||T1||/||T2|| : 5.9732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.694578 |
| 7 2 | 1 1 | 25 | | 0.694597 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.049972 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.054710 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.049970 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.054708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033023
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4182870418235041
Iter. 1: Coupled cluster CCSD energy : -199.4019635042834011
Iter. 2: Coupled cluster CCSD energy : -199.4103043397767294
Iter. 3: Coupled cluster CCSD energy : -199.4122743001572644
Iter. 4: Coupled cluster CCSD energy : -199.4123587162058016
Iter. 5: Coupled cluster CCSD energy : -199.4123919591670528
Iter. 6: Coupled cluster CCSD energy : -199.4123821833427144
Iter. 7: Coupled cluster CCSD energy : -199.4123774716641719
Iter. 8: Coupled cluster CCSD energy : -199.4123768569972412
Iter. 9: Coupled cluster CCSD energy : -199.4123763121102400
Iter. 10: Coupled cluster CCSD energy : -199.4123762785474412
Iter. 11: Coupled cluster CCSD energy : -199.4123762092403354
Iter. 12: Coupled cluster CCSD energy : -199.4123762052447830
CCSD energy converged to within 0.10D-07 is -199.412376205245
Final 2-norm of the CC vector function: 1.98558936D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7748967107
Total RSTAR energy: -199.4182870418
Total CCSD energy: -199.4123762052
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6414572505 17.4549396966
2 0.6497420975 17.6803818531
3 0.8959790332 24.3808297160
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.770918954782900
@@ 1 2 -198.762634107719492
@@ 1 3 -198.516397172062938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5778 %
Double Excitation Contribution : 99.4222 %
||T1||/||T2|| : 0.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.020745 |
| 3 3 | 1 1 | 97 | | -0.020745 |
| 6 6 | 1 1 | 168 | | 0.047266 |
| 7 7 | 1 1 | 183 | | -0.047266 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.583617 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.241250 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.583617 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.241250 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.276359 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.276359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.015203
Printed all double excitations greater than 0.199421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4293 %
Double Excitation Contribution : 98.5707 %
||T1||/||T2|| : 0.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.088540 |
| 6 6 | 1 1 | 168 | | -0.047076 |
| 7 7 | 1 1 | 183 | | -0.047076 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.574769 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.235931 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.574769 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.235931 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.286796 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.286796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.023911
Printed all double excitations greater than 0.198566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1747 %
Double Excitation Contribution : 3.8253 %
||T1||/||T2|| : 5.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.338740 |
| 3 3 | 1 1 | 97 | | -0.338740 |
| 6 6 | 1 1 | 168 | | -0.603215 |
| 7 7 | 1 1 | 183 | | 0.603215 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.047928 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.047928 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.055692 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.055692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039117
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8330358791 22.6680593658
2 0.8733420211 23.7648452817
3 0.8860397841 24.1103689917
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.579340326185616
@@ 1 2 -198.539034184187273
@@ 1 3 -198.526336421098279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9416 %
Double Excitation Contribution (+/-): 0.3818 % / 0.6766 %
||T1||/||T2|| : 9.6688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.269076 |
| 2 2 | 1 1 | 82 | | -0.405570 |
| 3 3 | 1 1 | 97 | | -0.405570 |
| 6 6 | 1 1 | 168 | | 0.516442 |
| 7 7 | 1 1 | 183 | | 0.516442 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.023474 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.023474 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.022908 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.022908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8268 %
Double Excitation Contribution (+/-): 0.2771 % / 0.8961 %
||T1||/||T2|| : 9.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.398417 |
| 3 3 | 1 1 | 97 | | 0.398417 |
| 6 6 | 1 1 | 168 | | 0.575554 |
| 7 7 | 1 1 | 183 | | -0.575554 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.024006 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.025419 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.025419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7280 %
Double Excitation Contribution (+/-): 0.2615 % / 1.0105 %
||T1||/||T2|| : 8.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.876884 |
| 5 5 | 1 2 | 140 | | -0.389370 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024643 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.025599 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.034929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022556
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2244810274 6.1084394855
2 0.7489569651 20.3801557338
3 0.8418330931 22.9074437361
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.187895177803568
@@ 2 2 -198.663419240153218
@@ 2 3 -198.570543112178257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9420 %
Double Excitation Contribution : 5.0580 %
||T1||/||T2|| : 4.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.948394 |
| 5 6 | 2 1 | 112 | | -0.211857 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.147008 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.058526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1085 %
Double Excitation Contribution : 4.8915 %
||T1||/||T2|| : 4.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.197968 |
| 5 6 | 2 1 | 112 | | 0.929819 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.047541 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.087583 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.058203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6928 %
Double Excitation Contribution : 7.3072 %
||T1||/||T2|| : 3.5616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.937397 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.056092 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.056730 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.168317 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.072585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192554
Printed all double excitations greater than 0.054064
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1738340846 4.7302660650
2 0.7305386293 19.8789673229
3 0.8245293920 22.4365860784
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.238542120637703
@@ 2 2 -198.681837575916774
@@ 2 3 -198.587846813233028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7219 %
Double Excitation Contribution (+/-): 0.2114 % / 1.0668 %
||T1||/||T2|| : 8.7887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.962434 |
| 5 6 | 2 1 | 112 | | -0.233041 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.027777 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.058190 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.026973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4767 %
Double Excitation Contribution (+/-): 0.3932 % / 1.1302 %
||T1||/||T2|| : 8.0403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.324641 |
| 5 6 | 1 1 | 111 | | 0.211761 |
| 5 6 | 2 1 | 112 | | 0.904490 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.038035 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.044131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4038 %
Double Excitation Contribution (+/-): 0.7323 % / 1.8639 %
||T1||/||T2|| : 6.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.911854 |
| 1 2 | 2 1 | 47 | | 0.197787 |
| 5 6 | 2 1 | 112 | | -0.296455 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.056391 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.033317 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.087164 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.037609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032226
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2244810274 6.1084394856
2 0.7489569651 20.3801557338
3 0.8418330931 22.9074437361
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.187895177803540
@@ 3 2 -198.663419240153189
@@ 3 3 -198.570543112178257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9420 %
Double Excitation Contribution : 5.0580 %
||T1||/||T2|| : 4.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.948394 |
| 5 7 | 2 1 | 120 | | -0.211857 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.147008 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.058526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1085 %
Double Excitation Contribution : 4.8915 %
||T1||/||T2|| : 4.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.197968 |
| 5 7 | 2 1 | 120 | | 0.929819 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.047541 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.087583 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.058203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6928 %
Double Excitation Contribution : 7.3072 %
||T1||/||T2|| : 3.5616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.937397 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.056092 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.056730 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.168317 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.072585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192554
Printed all double excitations greater than 0.054064
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1738340846 4.7302660650
2 0.7305386293 19.8789673229
3 0.8245293920 22.4365860784
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.238542120637675
@@ 3 2 -198.681837575916745
@@ 3 3 -198.587846813233000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7219 %
Double Excitation Contribution (+/-): 0.2114 % / 1.0668 %
||T1||/||T2|| : 8.7887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.962434 |
| 5 7 | 2 1 | 120 | | -0.233041 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.058190 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.026973 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.027777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4767 %
Double Excitation Contribution (+/-): 0.3932 % / 1.1302 %
||T1||/||T2|| : 8.0403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.324641 |
| 5 7 | 1 1 | 119 | | 0.211761 |
| 5 7 | 2 1 | 120 | | 0.904490 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.038035 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.044131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4038 %
Double Excitation Contribution (+/-): 0.7323 % / 1.8639 %
||T1||/||T2|| : 6.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.911854 |
| 1 3 | 2 1 | 55 | | 0.197787 |
| 5 7 | 2 1 | 120 | | -0.296455 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.056391 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.033317 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.087164 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.037609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032226
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6414573678 17.4549428897
2 0.8959794165 24.3808401454
3 0.8961544621 24.3856033809
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.770918837439837
@@ 4 2 -198.516396788787233
@@ 4 3 -198.516221743101397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3149 %
Double Excitation Contribution : 99.6851 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.015314 |
| 3 2 | 1 1 | 25 | | -0.015314 |
| 6 7 | 1 1 | 86 | | -0.034893 |
| 7 6 | 1 1 | 71 | | -0.034893 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.861686 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.408026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.011223
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7282 %
Double Excitation Contribution : 4.2718 %
||T1||/||T2|| : 4.7338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.337963 |
| 3 2 | 1 1 | 25 | | -0.337963 |
| 6 7 | 1 1 | 86 | | 0.601807 |
| 7 6 | 1 1 | 71 | | 0.601807 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.055559 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.055559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2288 %
Double Excitation Contribution : 3.7712 %
||T1||/||T2|| : 5.0514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.336692 |
| 3 2 | 1 1 | 25 | | 0.336693 |
| 6 7 | 1 1 | 86 | | 0.604210 |
| 7 6 | 1 1 | 71 | | -0.604211 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.055955 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.055955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038839
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6250433188 17.0082938962
2 0.8733420933 23.7648472476
3 0.8957471075 24.3745186977
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.787332886426725
@@ 4 2 -198.539034111940708
@@ 4 3 -198.516629097722699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1387 %
Double Excitation Contribution (+/-): 0.1730 % / 98.6883 %
||T1||/||T2|| : 0.1073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.024525 |
| 3 2 | 1 1 | 25 | | 0.024525 |
| 6 7 | 1 1 | 86 | | -0.067812 |
| 7 6 | 1 1 | 71 | | 0.067812 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.877533 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.359121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.021342
Printed all double excitations greater than 0.198858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8268 %
Double Excitation Contribution (+/-): 0.2774 % / 0.8958 %
||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 3 | 1 1 | 40 | | -0.398410 |
| 3 2 | 1 1 | 25 | | -0.398410 |
| 6 7 | 1 1 | 86 | | 0.575558 |
| 7 6 | 1 1 | 71 | | 0.575558 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.025414 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.025414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6533 %
Double Excitation Contribution (+/-): 0.2861 % / 1.0606 %
||T1||/||T2|| : 8.5590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.352064 |
| 3 2 | 1 1 | 25 | | 0.352064 |
| 6 7 | 1 1 | 86 | | 0.605428 |
| 7 6 | 1 1 | 71 | | -0.605428 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.027751 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.027751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023209
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5983381372 16.2816089396
2 0.7732192009 21.0403647530
3 0.8483001227 23.0834205635
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.814038068017197
@@ 5 2 -198.639157004387783
@@ 5 3 -198.564076082569017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6470 %
Double Excitation Contribution : 4.3530 %
||T1||/||T2|| : 4.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.284083 |
| 3 7 | 1 1 | 184 | | -0.284083 |
| 5 1 | 1 3 | 57 | | 0.866475 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.100001 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.045585 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.042786 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.042786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4957 %
Double Excitation Contribution : 4.5043 %
||T1||/||T2|| : 4.6044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.686608 |
| 3 7 | 1 1 | 184 | | 0.686608 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.075505 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.075505 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060637 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.060637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7005 %
Double Excitation Contribution : 5.2995 %
||T1||/||T2|| : 4.2273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.597136 |
| 3 7 | 1 1 | 184 | | 0.597136 |
| 5 1 | 1 3 | 57 | | 0.354864 |
| 5 1 | 2 3 | 58 | | 0.273110 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.079783 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.079783 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.057353 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.052937 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046041
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3464725810 9.4279985205
2 0.7031765977 19.1344085671
3 0.7376104178 20.0714004765
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.065903624220368
@@ 5 2 -198.709199607557252
@@ 5 3 -198.674765787428328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4041 %
Double Excitation Contribution (+/-): 0.1260 % / 0.4699 %
||T1||/||T2|| : 12.9160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.958042 |
| 5 1 | 2 3 | 58 | | -0.259594 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003290 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007567 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.009638 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.007703 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008287 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005368 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003102 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007418 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007418 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003429 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006162 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012250 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.004708 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004082 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004082 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012515 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003796 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005055 |
| 5 1 1 1 | 5 4 1 3 | 5 58 | (-) 11291 | 0.003119 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005634 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003516 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005634 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003516 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010460 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005250 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.008791 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003325 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003325 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.009973 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003606 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004174 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004777 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003844 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006232 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003621 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007909 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005229 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003959 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004762 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006100 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003728 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003573 |
| 7 1 3 1 | 10 7 1 3 | 109 61 | (-) 11989 | 0.003165 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004196 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003359 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004110 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004196 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003359 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004110 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003959 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004762 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006100 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003728 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003573 |
| 1 1 5 1 | 10 7 1 3 | 124 61 | (-) 12004 | 0.003165 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004112 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004614 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003122 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006010 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003123 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003250 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004114 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003469 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003682 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003250 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004114 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003469 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003682 |
| 7 5 3 5 | 15 5 1 2 | 114 144 | (-) 28428 | -0.003245 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003787 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005987 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003720 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003655 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005153 |
| 6 6 2 6 | 8 1 1 1 | 92 168 | (-) 33158 | -0.003213 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003402 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004043 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003787 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006892 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010354 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003720 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003655 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005153 |
| 5 7 1 7 | 21 1 3 1 | 77 183 | (-) 36113 | -0.003213 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003402 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004043 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006892 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010354 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003787 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006972 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004053 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.003940 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003413 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.008460 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003366 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004191 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003178 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004962 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004044 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004668 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006473 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003704 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006972 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004053 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.003940 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003413 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.008460 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003366 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004191 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003178 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004962 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004044 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004668 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006473 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.003088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0246 %
Double Excitation Contribution (+/-): 0.2761 % / 67.6994 %
||T1||/||T2|| : 0.6864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.392519 |
| 3 7 | 1 1 | 184 | | 0.392519 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.555908 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.555908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.113181
Printed all double excitations greater than 0.164894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4120 %
Double Excitation Contribution (+/-): 0.4434 % / 3.1446 %
||T1||/||T2|| : 5.1837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.674068 |
| 3 7 | 1 1 | 184 | | 0.674068 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.104654 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.104655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037884
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794322914 10.3248778632
2 0.6685086027 18.1910444369
3 0.8519697402 23.1832759355
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.032943913835851
@@ 6 2 -198.743867602501240
@@ 6 3 -198.560406465055763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5783 %
Double Excitation Contribution : 9.4217 %
||T1||/||T2|| : 3.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.926618 |
| 5 2 | 2 1 | 47 | | -0.207149 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 7 2 2 | 41 22 | 4199 | -0.061515 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.080359 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.231254 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.062102 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.061741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190345
Printed all double excitations greater than 0.061390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2873 %
Double Excitation Contribution : 4.7127 %
||T1||/||T2|| : 4.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.961562 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.051511 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.103120 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.046148 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.046950 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.051687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9553 %
Double Excitation Contribution : 6.0447 %
||T1||/||T2|| : 3.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.919401 |
| 5 2 | 2 1 | 47 | | -0.278736 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.083011 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.125255 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.052956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193861
Printed all double excitations greater than 0.049172
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3475019568 9.4560092613
2 0.6536675179 17.7871979746
3 0.8407165660 22.8770614904
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.064874248405943
@@ 6 2 -198.758708687363480
@@ 6 3 -198.571659639196810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1579 %
Double Excitation Contribution (+/-): 0.1911 % / 1.6510 %
||T1||/||T2|| : 7.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.960799 |
| 5 2 | 2 1 | 47 | | -0.226797 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.036604 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.088322 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.028503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4685 %
Double Excitation Contribution (+/-): 0.4403 % / 1.0912 %
||T1||/||T2|| : 8.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.973548 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.025450 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.052049 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.041494 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.025289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7437 %
Double Excitation Contribution (+/-): 0.4612 % / 3.7952 %
||T1||/||T2|| : 4.7428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.916363 |
| 5 2 | 2 1 | 47 | | -0.320462 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.043892 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.148728 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.041553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041262
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794322914 10.3248778632
2 0.6685086027 18.1910444369
3 0.8519697402 23.1832759355
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.032943913835851
@@ 7 2 -198.743867602501211
@@ 7 3 -198.560406465055735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5783 %
Double Excitation Contribution : 9.4217 %
||T1||/||T2|| : 3.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.926618 |
| 5 3 | 2 1 | 55 | | -0.207149 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 7 2 2 | 49 22 | 4207 | -0.061515 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.080359 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.231254 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.062102 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.061741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.190345
Printed all double excitations greater than 0.061390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2873 %
Double Excitation Contribution : 4.7127 %
||T1||/||T2|| : 4.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.961562 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.051511 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.103120 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.046148 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.046950 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.051687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9553 %
Double Excitation Contribution : 6.0447 %
||T1||/||T2|| : 3.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.919401 |
| 5 3 | 2 1 | 55 | | -0.278736 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.083011 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.125255 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.052956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193861
Printed all double excitations greater than 0.049172
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3475019568 9.4560092613
2 0.6536675179 17.7871979746
3 0.8407165660 22.8770614904
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.064874248405943
@@ 7 2 -198.758708687363452
@@ 7 3 -198.571659639196810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1579 %
Double Excitation Contribution (+/-): 0.1911 % / 1.6510 %
||T1||/||T2|| : 7.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.960799 |
| 5 3 | 2 1 | 55 | | -0.226797 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.036604 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.088322 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.028503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4685 %
Double Excitation Contribution (+/-): 0.4403 % / 1.0912 %
||T1||/||T2|| : 8.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.973548 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.025450 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.052049 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.041494 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.025289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7437 %
Double Excitation Contribution (+/-): 0.4612 % / 3.7952 %
||T1||/||T2|| : 4.7428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.916363 |
| 5 3 | 2 1 | 55 | | -0.320462 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.043892 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.148728 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.041553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041262
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6992712138 19.0281376669
2 0.7732180491 21.0403334130
3 0.7769565507 21.1420632158
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.713104991398069
@@ 8 2 -198.639158156113609
@@ 8 3 -198.635419654534587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3182 %
Double Excitation Contribution : 97.6818 %
||T1||/||T2|| : 0.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.106172 |
| 3 6 | 1 1 | 71 | | -0.106172 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.669156 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.669156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.030451
Printed all double excitations greater than 0.197668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4956 %
Double Excitation Contribution : 4.5044 %
||T1||/||T2|| : 4.6044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.686608 |
| 3 6 | 1 1 | 71 | | 0.686608 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.075506 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.075506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2170 %
Double Excitation Contribution : 5.7830 %
||T1||/||T2|| : 4.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.681404 |
| 3 6 | 1 1 | 71 | | 0.681404 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.075023 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.075023 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.087975 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.087975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048096
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7020015788 19.1024346772
2 0.7606691131 20.6988594921
3 0.7750433193 21.0900015418
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.710374626428262
@@ 8 2 -198.651707092187394
@@ 8 3 -198.637332885911178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5330 %
Double Excitation Contribution (+/-): 0.2116 % / 86.2554 %
||T1||/||T2|| : 0.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.258183 |
| 3 6 | 1 1 | 71 | | -0.258183 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.628710 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.628710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.073574
Printed all double excitations greater than 0.185975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8561 %
Double Excitation Contribution (+/-): 0.4024 % / 1.7415 %
||T1||/||T2|| : 6.7560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.691028 |
| 3 6 | 1 1 | 71 | | 0.691028 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.037903 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.037903 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.029544 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.058892 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.029544 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.058892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.4352 % / 1.1257 %
||T1||/||T2|| : 7.9414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.696682 |
| 3 6 | 1 1 | 71 | | 0.696682 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.038433 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.038433 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.030002 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.030002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4123762052447830
Iter. 1: Coupled cluster CC3 energy : -199.4329003914284328
Iter. 2: Coupled cluster CC3 energy : -199.4317460865202065
Iter. 3: Coupled cluster CC3 energy : -199.4326253822537183
Iter. 4: Coupled cluster CC3 energy : -199.4327059140772747
Iter. 5: Coupled cluster CC3 energy : -199.4326860006106585
Iter. 6: Coupled cluster CC3 energy : -199.4326832478281233
Iter. 7: Coupled cluster CC3 energy : -199.4326860224845177
Iter. 8: Coupled cluster CC3 energy : -199.4326840417775202
Iter. 9: Coupled cluster CC3 energy : -199.4326844071894129
Iter. 10: Coupled cluster CC3 energy : -199.4326842732584737
Iter. 11: Coupled cluster CC3 energy : -199.4326843440665016
Iter. 12: Coupled cluster CC3 energy : -199.4326843466231480
CC3 energy converged to within 0.10D-07 is -199.432684346623
Final 2-norm of the CC vector function: 2.26233114D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7748967107
Total RSTAR energy: -199.4123762052
Total CC3 energy: -199.4326843466
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.895979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4602633645 12.5244032495
2 0.4766863687 12.9712959275
3 0.8948142024 24.3491330589
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.972420982109583
@@ 1 2 -198.955997977880088
@@ 1 3 -198.537870144193107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1963 %
Double Excitation Contribution : 99.8037 %
||T1||/||T2|| : 0.0444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011167 |
| 3 3 | 1 1 | 97 | | -0.011167 |
| 6 6 | 1 1 | 168 | | 0.026159 |
| 6 6 | 2 1 | 169 | | 0.009748 |
| 7 7 | 1 1 | 183 | | -0.026159 |
| 7 7 | 2 1 | 184 | | -0.009748 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.603949 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.249023 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.603949 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.249023 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.229456 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.229456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.008862
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6220 %
Double Excitation Contribution : 99.3780 %
||T1||/||T2|| : 0.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.062205 |
| 6 6 | 1 1 | 168 | | -0.026422 |
| 7 7 | 1 1 | 183 | | -0.026422 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.588958 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.243320 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.588958 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.243320 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.258226 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.258226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.015774
Printed all double excitations greater than 0.199377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7712 %
Double Excitation Contribution : 6.2288 %
||T1||/||T2|| : 3.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.351083 |
| 3 3 | 1 1 | 97 | | -0.351083 |
| 6 6 | 1 1 | 168 | | -0.585867 |
| 7 7 | 1 1 | 183 | | 0.585867 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.056232 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.056232 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.064086 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.064086 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.069931 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.069931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193671
Printed all double excitations greater than 0.049915
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460301 12.525420
2 0.476720 12.972223
3 0.894813 24.349097
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.537871473074802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1963 %
Double Excitation Contribution : 99.8037 %
||T1||/||T2|| : 0.0444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011167 |
| 3 3 | 1 1 | 97 | | -0.011167 |
| 6 6 | 1 1 | 168 | | 0.026160 |
| 6 6 | 2 1 | 169 | | 0.009748 |
| 7 7 | 1 1 | 183 | | -0.026160 |
| 7 7 | 2 1 | 184 | | -0.009748 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.603949 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.249023 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.603949 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.249023 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.229456 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.229456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.008862
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6220 %
Double Excitation Contribution : 99.3780 %
||T1||/||T2|| : 0.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.062205 |
| 6 6 | 1 1 | 168 | | -0.026422 |
| 7 7 | 1 1 | 183 | | -0.026422 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.588958 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.243320 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.588958 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.243320 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.258226 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.258226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.015774
Printed all double excitations greater than 0.199377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7712 %
Double Excitation Contribution : 6.2288 %
||T1||/||T2|| : 3.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.351083 |
| 3 3 | 1 1 | 97 | | -0.351083 |
| 6 6 | 1 1 | 168 | | -0.585867 |
| 7 7 | 1 1 | 183 | | 0.585867 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.056232 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.056232 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.064086 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.064086 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.069931 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.069931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193671
Printed all double excitations greater than 0.049915
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= 0.476720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473103 12.873790
2 0.488453 13.291483
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= 0.488453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472775 12.864871
2 0.488152 13.283282
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= 0.488152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472783 12.865089
2 0.488159 13.283483
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.944525313834362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2124 %
Double Excitation Contribution : 99.7876 %
||T1||/||T2|| : 0.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011765 |
| 3 3 | 1 1 | 97 | | -0.011765 |
| 6 6 | 1 1 | 168 | | 0.027359 |
| 6 6 | 2 1 | 169 | | 0.009831 |
| 7 7 | 1 1 | 183 | | -0.027359 |
| 7 7 | 2 1 | 184 | | -0.009831 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.600000 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.250886 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.600000 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.250886 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.236363 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.236363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.009218
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6436 %
Double Excitation Contribution : 99.3564 %
||T1||/||T2|| : 0.0805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.062633 |
| 6 6 | 1 1 | 168 | | -0.027550 |
| 7 7 | 1 1 | 183 | | -0.027550 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.585842 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.244980 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.585842 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.244980 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.262873 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.262873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.016045
Printed all double excitations greater than 0.199355
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473211 12.876739
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473200 12.876432
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.959484179151417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2130 %
Double Excitation Contribution : 99.7870 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011780 |
| 3 3 | 1 1 | 97 | | -0.011780 |
| 6 6 | 1 1 | 168 | | 0.027407 |
| 6 6 | 2 1 | 169 | | 0.009835 |
| 7 7 | 1 1 | 183 | | -0.027407 |
| 7 7 | 2 1 | 184 | | -0.009835 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.599872 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.250948 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.599872 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.250948 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.236581 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.236581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.009231
Printed all double excitations greater than 0.199787
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.886040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8340359282 22.6952720884
2 0.8737442065 23.7757893030
3 0.8825333038 24.0149528073
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.598648418376769
@@ 1 2 -198.558940140172751
@@ 1 3 -198.550151042842202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5504 %
Double Excitation Contribution (+/-): 0.5043 % / 0.9453 %
||T1||/||T2|| : 8.2452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.279643 |
| 2 2 | 1 1 | 82 | | -0.408724 |
| 3 3 | 1 1 | 97 | | -0.408724 |
| 6 6 | 1 1 | 168 | | 0.507874 |
| 7 7 | 1 1 | 183 | | 0.507874 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.027049 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.027049 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030379 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4147 %
Double Excitation Contribution (+/-): 0.3528 % / 1.2325 %
||T1||/||T2|| : 7.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.406067 |
| 3 3 | 1 1 | 97 | | 0.406067 |
| 6 6 | 1 1 | 168 | | 0.568292 |
| 7 7 | 1 1 | 183 | | -0.568292 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.028899 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.029656 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.029656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2310 %
Double Excitation Contribution (+/-): 0.3356 % / 1.4334 %
||T1||/||T2|| : 7.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.866416 |
| 5 5 | 1 2 | 140 | | -0.406054 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028006 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.030418 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.041891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198223
Printed all double excitations greater than 0.026601
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= 0.882533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834027 22.695035
2 0.873734 23.775514
3 0.882531 24.014897
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.550153086456447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5504 %
Double Excitation Contribution (+/-): 0.5043 % / 0.9453 %
||T1||/||T2|| : 8.2452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.279626 |
| 2 2 | 1 1 | 82 | | -0.408726 |
| 3 3 | 1 1 | 97 | | -0.408726 |
| 6 6 | 1 1 | 168 | | 0.507875 |
| 7 7 | 1 1 | 183 | | 0.507875 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.027050 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.027050 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030379 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4147 %
Double Excitation Contribution (+/-): 0.3528 % / 1.2325 %
||T1||/||T2|| : 7.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.406067 |
| 3 3 | 1 1 | 97 | | 0.406067 |
| 6 6 | 1 1 | 168 | | 0.568292 |
| 7 7 | 1 1 | 183 | | -0.568292 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.028899 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.029656 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.029656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2310 %
Double Excitation Contribution (+/-): 0.3356 % / 1.4334 %
||T1||/||T2|| : 7.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.866421 |
| 5 5 | 1 2 | 140 | | -0.406051 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028006 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.030418 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.041891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198223
Printed all double excitations greater than 0.026601
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= 0.873734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834005 22.694443
2 0.873733 23.775495
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.558950943037615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5504 %
Double Excitation Contribution (+/-): 0.5043 % / 0.9453 %
||T1||/||T2|| : 8.2452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.279626 |
| 2 2 | 1 1 | 82 | | -0.408726 |
| 3 3 | 1 1 | 97 | | -0.408726 |
| 6 6 | 1 1 | 168 | | 0.507875 |
| 7 7 | 1 1 | 183 | | 0.507875 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.027050 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.027050 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030379 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.3525 % / 1.2315 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.406063 |
| 3 3 | 1 1 | 97 | | 0.406063 |
| 6 6 | 1 1 | 168 | | 0.568301 |
| 7 7 | 1 1 | 183 | | -0.568301 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.028877 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.029644 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | 0.029644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.834005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833996 22.694190
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.598688201994889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5571 %
Double Excitation Contribution (+/-): 0.5023 % / 0.9406 %
||T1||/||T2|| : 8.2647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.279391 |
| 2 2 | 1 1 | 82 | | -0.408749 |
| 3 3 | 1 1 | 97 | | -0.408749 |
| 6 6 | 1 1 | 168 | | 0.507985 |
| 7 7 | 1 1 | 183 | | 0.507985 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.026995 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.026995 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030260 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024024
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.841833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2212443790 6.0203658013
2 0.7462858413 20.3074707579
3 0.8345290795 22.7086914164
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.211439967620066
@@ 2 2 -198.686398505330772
@@ 2 3 -198.598155267132427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2670 %
Double Excitation Contribution : 6.7330 %
||T1||/||T2|| : 3.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.939590 |
| 5 6 | 2 1 | 112 | | -0.211914 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.181138 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.069015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9664 %
Double Excitation Contribution : 7.0336 %
||T1||/||T2|| : 3.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.200520 |
| 5 6 | 2 1 | 112 | | 0.920855 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.066597 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.106716 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.067496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.053042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2201 %
Double Excitation Contribution : 11.7799 %
||T1||/||T2|| : 2.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.922041 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.083934 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.231872 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.090687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.187851
Printed all double excitations greater than 0.068644
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.834529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221260 6.020791
2 0.746286 20.307481
3 0.834531 22.708745
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 -198.598153281261489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2691 %
Double Excitation Contribution : 6.7309 %
||T1||/||T2|| : 3.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.939603 |
| 5 6 | 2 1 | 112 | | -0.211903 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.181104 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.069007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193152
Printed all double excitations greater than 0.051888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9715 %
Double Excitation Contribution : 7.0285 %
||T1||/||T2|| : 3.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.200503 |
| 5 6 | 2 1 | 112 | | 0.920884 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.066566 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.106676 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.067482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192843
Printed all double excitations greater than 0.053023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2312 %
Double Excitation Contribution : 11.7688 %
||T1||/||T2|| : 2.7381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.922090 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.083900 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.231737 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.090659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.187863
Printed all double excitations greater than 0.068612
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= 0.746286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221428 6.025361
2 0.746270 20.307053
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.686413854887604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3013 %
Double Excitation Contribution : 6.6987 %
||T1||/||T2|| : 3.7321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.939798 |
| 5 6 | 2 1 | 112 | | -0.211797 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.180497 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.068853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193185
Printed all double excitations greater than 0.051764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0405 %
Double Excitation Contribution : 6.9595 %
||T1||/||T2|| : 3.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.200302 |
| 5 6 | 2 1 | 112 | | 0.921313 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.065921 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.106261 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.067309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052762
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222357 6.050642
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222356 6.050607
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 -199.210328616841565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4634 %
Double Excitation Contribution : 6.5366 %
||T1||/||T2|| : 3.7813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.940777 |
| 5 6 | 2 1 | 112 | | -0.211270 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.177441 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.068045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193353
Printed all double excitations greater than 0.051134
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.824529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723977840 4.6911823387
2 0.7284279667 19.8215332701
3 0.8178139953 22.2538508384
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.260286562573867
@@ 2 2 -198.704256379962629
@@ 2 3 -198.614870351321144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3562 %
Double Excitation Contribution (+/-): 0.2447 % / 1.3991 %
||T1||/||T2|| : 7.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.960119 |
| 5 6 | 2 1 | 112 | | -0.234913 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032414 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.071816 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.031565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7724 %
Double Excitation Contribution (+/-): 0.5692 % / 1.6585 %
||T1||/||T2|| : 6.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.316363 |
| 5 6 | 1 1 | 111 | | 0.218376 |
| 5 6 | 2 1 | 112 | | 0.901904 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.034152 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.046136 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7031 %
Double Excitation Contribution (+/-): 1.1411 % / 3.1558 %
||T1||/||T2|| : 4.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.914040 |
| 5 6 | 2 1 | 112 | | -0.269419 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.074355 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.122427 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.047653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041458
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172398 4.691183
2 0.728426 19.821483
3 0.817812 22.253802
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.614872156589939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3562 %
Double Excitation Contribution (+/-): 0.2447 % / 1.3991 %
||T1||/||T2|| : 7.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.960122 |
| 5 6 | 2 1 | 112 | | -0.234902 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032414 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.071815 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.031565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7738 %
Double Excitation Contribution (+/-): 0.5688 % / 1.6575 %
||T1||/||T2|| : 6.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.316365 |
| 5 6 | 1 1 | 111 | | 0.218354 |
| 5 6 | 2 1 | 112 | | 0.901918 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.034142 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.046120 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7065 %
Double Excitation Contribution (+/-): 1.1402 % / 3.1533 %
||T1||/||T2|| : 4.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.914051 |
| 5 6 | 2 1 | 112 | | -0.269457 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.074320 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.122373 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.047639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041442
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= 0.728426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172553 4.695416
2 0.728407 19.820971
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.704277030590589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3641 %
Double Excitation Contribution (+/-): 0.2439 % / 1.3920 %
||T1||/||T2|| : 7.7543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.960199 |
| 5 6 | 2 1 | 112 | | -0.234756 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032283 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.071568 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.031499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7962 %
Double Excitation Contribution (+/-): 0.5629 % / 1.6409 %
||T1||/||T2|| : 6.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.316229 |
| 5 6 | 1 1 | 111 | | 0.218028 |
| 5 6 | 2 1 | 112 | | 0.902175 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.033808 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.045891 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029690
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173403 4.718535
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173403 4.718533
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.259281432219638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.2404 % / 1.3555 %
||T1||/||T2|| : 7.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.960587 |
| 5 6 | 2 1 | 112 | | -0.234027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.031670 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.070202 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.031125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.841833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2212443790 6.0203658013
2 0.7462858413 20.3074707579
3 0.8345290795 22.7086914164
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.211439967620095
@@ 3 2 -198.686398505330800
@@ 3 3 -198.598155267132398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2670 %
Double Excitation Contribution : 6.7330 %
||T1||/||T2|| : 3.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.939590 |
| 5 7 | 2 1 | 120 | | -0.211914 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.181138 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.069015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9664 %
Double Excitation Contribution : 7.0336 %
||T1||/||T2|| : 3.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.200520 |
| 5 7 | 2 1 | 120 | | 0.920855 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.066597 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.106716 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.067496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.053042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2201 %
Double Excitation Contribution : 11.7799 %
||T1||/||T2|| : 2.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.922041 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.083934 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.231872 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.090687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.187851
Printed all double excitations greater than 0.068644
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.834529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221260 6.020791
2 0.746286 20.307481
3 0.834531 22.708745
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 -198.598153281261460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2691 %
Double Excitation Contribution : 6.7309 %
||T1||/||T2|| : 3.7225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.939603 |
| 5 7 | 2 1 | 120 | | -0.211903 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.181104 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.069007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193152
Printed all double excitations greater than 0.051888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9715 %
Double Excitation Contribution : 7.0285 %
||T1||/||T2|| : 3.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.200503 |
| 5 7 | 2 1 | 120 | | 0.920884 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.066566 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.106676 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.067482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192843
Printed all double excitations greater than 0.053023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2312 %
Double Excitation Contribution : 11.7688 %
||T1||/||T2|| : 2.7381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.922090 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.083900 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.231737 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.090659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.187863
Printed all double excitations greater than 0.068612
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= 0.746286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221428 6.025361
2 0.746270 20.307053
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.686413854887633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3013 %
Double Excitation Contribution : 6.6987 %
||T1||/||T2|| : 3.7321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.939798 |
| 5 7 | 2 1 | 120 | | -0.211797 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.180497 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.068853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193185
Printed all double excitations greater than 0.051764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0405 %
Double Excitation Contribution : 6.9595 %
||T1||/||T2|| : 3.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.200302 |
| 5 7 | 2 1 | 120 | | 0.921313 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.065921 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.106261 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.067309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052762
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222357 6.050642
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222356 6.050607
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 -199.210328616841593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4634 %
Double Excitation Contribution : 6.5366 %
||T1||/||T2|| : 3.7813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.940777 |
| 5 7 | 2 1 | 120 | | -0.211270 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.177441 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.068045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193353
Printed all double excitations greater than 0.051134
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.824529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723977840 4.6911823387
2 0.7284279667 19.8215332701
3 0.8178139953 22.2538508384
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.260286562573896
@@ 3 2 -198.704256379962629
@@ 3 3 -198.614870351321116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3562 %
Double Excitation Contribution (+/-): 0.2447 % / 1.3991 %
||T1||/||T2|| : 7.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.960119 |
| 5 7 | 2 1 | 120 | | -0.234913 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.071816 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.031565 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7724 %
Double Excitation Contribution (+/-): 0.5692 % / 1.6585 %
||T1||/||T2|| : 6.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.316363 |
| 5 7 | 1 1 | 119 | | 0.218376 |
| 5 7 | 2 1 | 120 | | 0.901904 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.034152 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.046136 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7031 %
Double Excitation Contribution (+/-): 1.1411 % / 3.1558 %
||T1||/||T2|| : 4.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.914040 |
| 5 7 | 2 1 | 120 | | -0.269419 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.074355 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.122427 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.047653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041458
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172398 4.691183
2 0.728426 19.821483
3 0.817812 22.253802
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.614872156589939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3562 %
Double Excitation Contribution (+/-): 0.2447 % / 1.3991 %
||T1||/||T2|| : 7.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.960122 |
| 5 7 | 2 1 | 120 | | -0.234902 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.071815 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.031565 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7738 %
Double Excitation Contribution (+/-): 0.5688 % / 1.6575 %
||T1||/||T2|| : 6.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.316365 |
| 5 7 | 1 1 | 119 | | 0.218354 |
| 5 7 | 2 1 | 120 | | 0.901918 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.034142 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.046120 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7065 %
Double Excitation Contribution (+/-): 1.1402 % / 3.1533 %
||T1||/||T2|| : 4.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.914051 |
| 5 7 | 2 1 | 120 | | -0.269457 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.074320 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.122373 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.047639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041442
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= 0.728426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172553 4.695416
2 0.728407 19.820971
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.704277030590617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3641 %
Double Excitation Contribution (+/-): 0.2439 % / 1.3920 %
||T1||/||T2|| : 7.7543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.960199 |
| 5 7 | 2 1 | 120 | | -0.234756 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.071568 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.031499 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7962 %
Double Excitation Contribution (+/-): 0.5629 % / 1.6409 %
||T1||/||T2|| : 6.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.316229 |
| 5 7 | 1 1 | 119 | | 0.218028 |
| 5 7 | 2 1 | 120 | | 0.902175 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.033808 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.045891 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029690
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173403 4.718535
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173403 4.718533
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.259281432219638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.2404 % / 1.3555 %
||T1||/||T2|| : 7.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.960587 |
| 5 7 | 2 1 | 120 | | -0.234027 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.070202 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.031125 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.031670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.896154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4602574353 12.5242419076
2 0.8948138147 24.3491225089
3 0.8965328195 24.3958990072
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.972426911318536
@@ 4 2 -198.537870531895834
@@ 4 3 -198.536151527162900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1069 %
Double Excitation Contribution : 99.8931 %
||T1||/||T2|| : 0.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.008237 |
| 3 2 | 1 1 | 25 | | -0.008237 |
| 6 7 | 1 1 | 86 | | -0.019304 |
| 6 7 | 2 1 | 87 | | -0.007194 |
| 7 6 | 1 1 | 71 | | -0.019304 |
| 7 6 | 2 1 | 72 | | -0.007194 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.891458 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.338683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.006539
Printed all double excitations greater than 0.199893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3774 %
Double Excitation Contribution : 7.6226 %
||T1||/||T2|| : 3.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.348529 |
| 3 2 | 1 1 | 25 | | -0.348529 |
| 6 7 | 1 1 | 86 | | 0.581458 |
| 7 6 | 1 1 | 71 | | 0.581458 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.138846 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.063601 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9602 %
Double Excitation Contribution : 5.0398 %
||T1||/||T2|| : 4.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.339307 |
| 3 2 | 1 1 | 25 | | 0.339307 |
| 6 7 | 1 1 | 86 | | 0.597424 |
| 7 6 | 1 1 | 71 | | -0.597424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.066540 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.066540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194895
Printed all double excitations greater than 0.044899
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460245 12.523892
2 0.894814 24.349125
3 0.896533 24.395915
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.536150944305092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1069 %
Double Excitation Contribution : 99.8931 %
||T1||/||T2|| : 0.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.008237 |
| 3 2 | 1 1 | 25 | | -0.008237 |
| 6 7 | 1 1 | 86 | | -0.019304 |
| 6 7 | 2 1 | 87 | | -0.007194 |
| 7 6 | 1 1 | 71 | | -0.019304 |
| 7 6 | 2 1 | 72 | | -0.007194 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.891458 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.338683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.006539
Printed all double excitations greater than 0.199893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3774 %
Double Excitation Contribution : 7.6226 %
||T1||/||T2|| : 3.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.348529 |
| 3 2 | 1 1 | 25 | | -0.348529 |
| 6 7 | 1 1 | 86 | | 0.581458 |
| 7 6 | 1 1 | 71 | | 0.581458 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.138846 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.063601 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9602 %
Double Excitation Contribution : 5.0398 %
||T1||/||T2|| : 4.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.339307 |
| 3 2 | 1 1 | 25 | | 0.339307 |
| 6 7 | 1 1 | 86 | | 0.597424 |
| 7 6 | 1 1 | 71 | | -0.597424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.066540 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.066540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194895
Printed all double excitations greater than 0.044899
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= 0.894814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460303 12.525481
2 0.894814 24.349115
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.537870819687470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1069 %
Double Excitation Contribution : 99.8931 %
||T1||/||T2|| : 0.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.008238 |
| 3 2 | 1 1 | 25 | | -0.008238 |
| 6 7 | 1 1 | 86 | | -0.019302 |
| 6 7 | 2 1 | 87 | | -0.007193 |
| 7 6 | 1 1 | 71 | | -0.019302 |
| 7 6 | 2 1 | 72 | | -0.007193 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.891458 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.338683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.006539
Printed all double excitations greater than 0.199893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3774 %
Double Excitation Contribution : 7.6226 %
||T1||/||T2|| : 3.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.348529 |
| 3 2 | 1 1 | 25 | | -0.348529 |
| 6 7 | 1 1 | 86 | | 0.581458 |
| 7 6 | 1 1 | 71 | | 0.581458 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.138844 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.063601 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.063601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055218
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473556 12.886102
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473190 12.876147
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473200 12.876424
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.959484470998518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1162 %
Double Excitation Contribution : 99.8838 %
||T1||/||T2|| : 0.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.008708 |
| 3 2 | 1 1 | 25 | | -0.008708 |
| 6 7 | 1 1 | 86 | | -0.020242 |
| 6 7 | 2 1 | 87 | | -0.007265 |
| 7 6 | 1 1 | 71 | | -0.020242 |
| 7 6 | 2 1 | 72 | | -0.007265 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.886206 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.349507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.006819
Printed all double excitations greater than 0.199884
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.895747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356417733 11.8544156715
2 0.8737530243 23.7760292478
3 0.8747462406 23.8030560396
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.997042573311376
@@ 4 2 -198.558931322361758
@@ 4 3 -198.557938106007072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3797 %
Double Excitation Contribution (+/-): 0.1552 % / 99.4652 %
||T1||/||T2|| : 0.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.013254 |
| 3 2 | 1 1 | 25 | | 0.013254 |
| 6 7 | 1 1 | 86 | | -0.036754 |
| 6 7 | 2 1 | 87 | | -0.014525 |
| 7 6 | 1 1 | 71 | | 0.036754 |
| 7 6 | 2 1 | 72 | | 0.014525 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.914364 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.265531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.012324
Printed all double excitations greater than 0.199620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4134 %
Double Excitation Contribution (+/-): 0.3530 % / 1.2336 %
||T1||/||T2|| : 7.8759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.406093 |
| 3 2 | 1 1 | 25 | | -0.406093 |
| 6 7 | 1 1 | 86 | | 0.568267 |
| 7 6 | 1 1 | 71 | | 0.568267 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029666 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3664 %
Double Excitation Contribution (+/-): 0.2275 % / 59.4062 %
||T1||/||T2|| : 0.8227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.336544 |
| 3 2 | 1 1 | 25 | | 0.336544 |
| 6 7 | 1 1 | 86 | | 0.293937 |
| 7 6 | 1 1 | 71 | | -0.293937 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.203256 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.701115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.127069
Printed all double excitations greater than 0.154446
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.874746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436440 11.876127
2 0.873734 23.775514
3 0.875805 23.831876
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436400 11.875048
2 0.873737 23.775597
3 0.875773 23.831008
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.556910908296857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3817 %
Double Excitation Contribution (+/-): 0.1551 % / 99.4632 %
||T1||/||T2|| : 0.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.013284 |
| 3 2 | 1 1 | 25 | | 0.013284 |
| 6 7 | 1 1 | 86 | | -0.036877 |
| 6 7 | 2 1 | 87 | | -0.014535 |
| 7 6 | 1 1 | 71 | | 0.036877 |
| 7 6 | 2 1 | 72 | | 0.014535 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.914026 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.266399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.012357
Printed all double excitations greater than 0.199618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4155 %
Double Excitation Contribution (+/-): 0.3526 % / 1.2320 %
||T1||/||T2|| : 7.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.406086 |
| 3 2 | 1 1 | 25 | | -0.406086 |
| 6 7 | 1 1 | 86 | | 0.568283 |
| 7 6 | 1 1 | 71 | | 0.568283 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029647 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.8849 %
Double Excitation Contribution (+/-): 0.2316 % / 56.8835 %
||T1||/||T2|| : 0.8665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.343076 |
| 3 2 | 1 1 | 25 | | 0.343076 |
| 6 7 | 1 1 | 86 | | 0.307375 |
| 7 6 | 1 1 | 71 | | -0.307375 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.198612 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.685588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.130973
Printed all double excitations greater than 0.151149
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= 0.873737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436478 11.877165
2 0.873731 23.775436
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.558953141663864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3817 %
Double Excitation Contribution (+/-): 0.1551 % / 99.4632 %
||T1||/||T2|| : 0.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.013284 |
| 3 2 | 1 1 | 25 | | 0.013284 |
| 6 7 | 1 1 | 86 | | -0.036877 |
| 6 7 | 2 1 | 87 | | -0.014535 |
| 7 6 | 1 1 | 71 | | 0.036877 |
| 7 6 | 2 1 | 72 | | 0.014535 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.914026 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.266399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.012357
Printed all double excitations greater than 0.199618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4155 %
Double Excitation Contribution (+/-): 0.3526 % / 1.2320 %
||T1||/||T2|| : 7.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.406086 |
| 3 2 | 1 1 | 25 | | -0.406086 |
| 6 7 | 1 1 | 86 | | 0.568283 |
| 7 6 | 1 1 | 71 | | 0.568283 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.029647 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.029647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025176
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451181 12.277253
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450736 12.265162
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450750 12.265526
Converged root to diff. -0.000013 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.981934534192163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4179 %
Double Excitation Contribution (+/-): 0.1536 % / 99.4285 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.014057 |
| 3 2 | 1 1 | 25 | | 0.014057 |
| 6 7 | 1 1 | 86 | | -0.038884 |
| 6 7 | 2 1 | 87 | | -0.014714 |
| 7 6 | 1 1 | 71 | | 0.038884 |
| 7 6 | 2 1 | 72 | | 0.014714 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.908161 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.281267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.012929
Printed all double excitations greater than 0.199582
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.848300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5905628401 16.0700323409
2 0.7724799815 21.0202495699
3 0.8426231154 22.9289413361
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.842121506567679
@@ 5 2 -198.660204365168880
@@ 5 3 -198.590061231268862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4982 %
Double Excitation Contribution : 5.5018 %
||T1||/||T2|| : 4.1444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.250974 |
| 3 7 | 1 1 | 184 | | -0.250974 |
| 5 1 | 1 3 | 57 | | 0.882257 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112884 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.051772 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.061817 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.061817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194420
Printed all double excitations greater than 0.046912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1845 %
Double Excitation Contribution : 6.8155 %
||T1||/||T2|| : 3.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.678134 |
| 3 7 | 1 1 | 184 | | 0.678134 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.091342 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.091342 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073389 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073389 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.056296 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.056296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.193064
Printed all double excitations greater than 0.052213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1694 %
Double Excitation Contribution : 9.8306 %
||T1||/||T2|| : 3.0286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.584831 |
| 3 7 | 1 1 | 184 | | 0.584831 |
| 5 1 | 1 3 | 57 | | 0.344716 |
| 5 1 | 2 3 | 58 | | 0.251974 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.094940 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.094940 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.077409 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.065916 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.065916 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.085035 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.085035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.189915
Printed all double excitations greater than 0.062707
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= 0.842623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590591 16.070793
2 0.772480 21.020238
3 0.842627 22.929053
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.590057143450593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4997 %
Double Excitation Contribution : 5.5003 %
||T1||/||T2|| : 4.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.251052 |
| 3 7 | 1 1 | 184 | | -0.251052 |
| 5 1 | 1 3 | 57 | | 0.882218 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112873 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.051766 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.061782 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.061782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1881 %
Double Excitation Contribution : 6.8119 %
||T1||/||T2|| : 3.6987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.678149 |
| 3 7 | 1 1 | 184 | | 0.678149 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.091317 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.091317 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073359 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073359 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.056270 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.056270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.193068
Printed all double excitations greater than 0.052199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1924 %
Double Excitation Contribution : 9.8076 %
||T1||/||T2|| : 3.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.584926 |
| 3 7 | 1 1 | 184 | | 0.584926 |
| 5 1 | 1 3 | 57 | | 0.344719 |
| 5 1 | 2 3 | 58 | | 0.252032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.094909 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.094909 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.077345 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.065896 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.065896 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.084644 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.084644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062634
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= 0.772480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590932 16.080080
2 0.772446 21.019325
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.660238350167759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5220 %
Double Excitation Contribution : 5.4780 %
||T1||/||T2|| : 4.1539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.252016 |
| 3 7 | 1 1 | 184 | | -0.252016 |
| 5 1 | 1 3 | 57 | | 0.881763 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112769 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.051695 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.061258 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.061258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194445
Printed all double excitations greater than 0.046810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3039 %
Double Excitation Contribution : 6.6961 %
||T1||/||T2|| : 3.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.678579 |
| 3 7 | 1 1 | 184 | | 0.678579 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.091021 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.091021 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073026 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073026 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.053226 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.053226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051754
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591751 16.102351
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591747 16.102264
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.840937002667602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5737 %
Double Excitation Contribution : 5.4263 %
||T1||/||T2|| : 4.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.254283 |
| 3 7 | 1 1 | 184 | | -0.254283 |
| 5 1 | 1 3 | 57 | | 0.880676 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112513 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.051520 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.060056 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.060056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046589
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.737610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3492688552 9.5040890108
2 0.5474013701 14.8955489977
3 0.7359256860 20.0255565908
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.083415491445919
@@ 5 2 -198.885282976566344
@@ 5 3 -198.696758660656627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3147 %
Double Excitation Contribution (+/-): 0.1387 % / 0.5466 %
||T1||/||T2|| : 12.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.958141 |
| 5 1 | 2 3 | 58 | | -0.258289 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003374 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008320 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010601 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008110 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008774 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005541 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007960 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007960 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003727 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006395 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.013042 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005048 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004092 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004092 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014439 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003960 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005242 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006511 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003649 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006511 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003649 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.011448 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005744 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009471 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003503 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003503 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.010407 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003747 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004221 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004912 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003958 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006858 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003740 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008497 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005597 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003509 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.004094 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005512 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.007012 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003926 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003784 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004451 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003414 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004174 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004451 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003414 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004174 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003509 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.004094 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005512 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.007012 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003926 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003784 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004085 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004657 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003372 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006501 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003630 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003380 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004145 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003474 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003611 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003380 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004145 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003474 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003611 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003770 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006184 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004024 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003735 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005160 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003527 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004090 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003880 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007576 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.011230 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004024 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003735 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005160 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003527 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004090 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007576 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.011230 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003880 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008215 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004242 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.003510 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004337 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003619 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009909 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003613 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004885 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003631 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009382 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005655 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005167 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.007006 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003934 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008215 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004242 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.003510 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004337 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003619 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009909 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003613 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004885 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003631 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009382 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005655 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005167 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.007006 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6198 %
Double Excitation Contribution (+/-): 0.1417 % / 98.2384 %
||T1||/||T2|| : 0.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.073896 |
| 3 7 | 1 1 | 184 | | 0.073896 |
| 5 1 | 1 3 | 57 | | -0.054934 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.669102 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.669102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.025455
Printed all double excitations greater than 0.198374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1940 %
Double Excitation Contribution (+/-): 0.6262 % / 1.1798 %
||T1||/||T2|| : 7.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.681652 |
| 3 7 | 1 1 | 184 | | 0.681651 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.045292 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.045292 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.034795 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.034795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026877
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= 0.735926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349271 9.504146
2 0.547441 14.896637
3 0.735919 20.025383
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.696765033588775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3147 %
Double Excitation Contribution (+/-): 0.1387 % / 0.5466 %
||T1||/||T2|| : 12.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.958141 |
| 5 1 | 2 3 | 58 | | -0.258289 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003374 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008320 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010601 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008110 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008774 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005541 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007960 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007960 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003727 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006395 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.013042 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005048 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004092 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004092 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014439 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003960 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005242 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006511 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003649 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006511 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003649 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.011448 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005744 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009471 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003503 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003503 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.010407 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003747 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004221 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004912 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003958 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006858 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003740 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008497 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005597 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003509 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.004094 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005512 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.007012 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003926 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003784 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004451 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003414 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004173 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004451 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003414 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004173 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003509 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.004094 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005512 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.007012 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003926 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003784 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004085 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004657 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003372 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006501 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003630 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003380 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004145 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003474 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003611 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003380 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004145 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003474 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003611 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003770 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006184 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004024 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003735 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005160 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003527 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004090 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003880 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007576 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.011230 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004024 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003735 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005160 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003527 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004090 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007576 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.011230 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003880 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008215 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004242 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.003510 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004336 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003619 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009909 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003613 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004885 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003631 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009380 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005655 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005167 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.007006 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003934 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008215 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004242 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.003510 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004336 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003619 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009909 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003613 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004885 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003631 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009380 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005655 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005167 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.007006 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6204 %
Double Excitation Contribution (+/-): 0.1417 % / 98.2378 %
||T1||/||T2|| : 0.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.073920 |
| 3 7 | 1 1 | 184 | | 0.073920 |
| 5 1 | 1 3 | 57 | | -0.054926 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.669099 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.669100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.025459
Printed all double excitations greater than 0.198373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1940 %
Double Excitation Contribution (+/-): 0.6262 % / 1.1798 %
||T1||/||T2|| : 7.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.681652 |
| 3 7 | 1 1 | 184 | | 0.681651 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.045292 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.045292 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.034795 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.034795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026877
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= 0.547441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349577 9.512470
2 0.551788 15.014917
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= 0.551788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349572 9.512336
2 0.551693 15.012330
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.880991348080727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3180 %
Double Excitation Contribution (+/-): 0.1382 % / 0.5437 %
||T1||/||T2|| : 12.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.958158 |
| 5 1 | 2 3 | 58 | | -0.258259 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003372 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008296 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010567 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008101 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008762 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005537 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007943 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007943 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003718 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006389 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.013023 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005038 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004089 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004089 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014373 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003958 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005240 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006473 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003647 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006473 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003647 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.011425 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005728 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009450 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003498 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003498 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.010397 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003744 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004220 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004910 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003956 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006835 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003736 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008480 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005586 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003488 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.004088 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005477 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006970 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003922 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003777 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004444 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003413 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004173 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004444 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003413 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004173 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003488 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.004088 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005477 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006970 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003922 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003777 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004089 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004658 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003364 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006487 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003612 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003378 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004148 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003476 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003616 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003378 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004148 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003476 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003616 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003773 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006179 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004008 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003731 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005165 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003524 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004090 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003878 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007554 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.011202 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004008 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003731 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005165 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003524 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004090 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007554 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.011202 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003878 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008176 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004240 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.003498 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004324 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003613 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009861 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003608 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004852 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003620 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009176 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005581 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005143 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006990 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003927 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008176 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004240 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.003498 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004324 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003613 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009861 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003608 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004852 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003620 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009176 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005581 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005143 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006990 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6866 %
Double Excitation Contribution (+/-): 0.1412 % / 98.1721 %
||T1||/||T2|| : 0.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.076318 |
| 3 7 | 1 1 | 184 | | 0.076318 |
| 5 1 | 1 3 | 57 | | -0.054121 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.668740 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.668741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.025974
Printed all double excitations greater than 0.198306
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349876 9.520614
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349876 9.520605
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.082808537829180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3212 %
Double Excitation Contribution (+/-): 0.1378 % / 0.5410 %
||T1||/||T2|| : 12.0961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.958171 |
| 5 1 | 2 3 | 58 | | -0.258230 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003371 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008269 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010535 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008091 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.008751 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005534 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007928 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007928 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003709 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006383 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.013002 |
| 5 1 1 1 | 6 3 1 3 | 6 57 | (-) 11094 | -0.005029 |
| 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.004084 |
| 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.004084 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014298 |
| 5 1 1 1 | 2 4 1 3 | 2 58 | (-) 11288 | 0.003954 |
| 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.005236 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006438 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003644 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006438 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003644 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.011395 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005712 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009428 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003492 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003492 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | -0.010387 |
| 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | 0.003742 |
| 5 1 1 1 | 21 10 3 3 | 77 64 | (-) 12551 | 0.004220 |
| 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.004908 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003954 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006814 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003733 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.008461 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005580 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003467 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.004084 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005445 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006933 |
| 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003916 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003770 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004439 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003413 |
| 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | 0.004172 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004439 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003413 |
| 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | 0.004172 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003467 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.004084 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005445 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006933 |
| 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003916 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003770 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004089 |
| 2 1 6 1 | 9 2 1 3 | 177 56 | (+) 11067 | -0.004657 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003357 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.006471 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.003600 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | (-) 16688 | -0.003377 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004148 |
| 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | -0.003476 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003619 |
| 5 3 1 3 | 13 4 2 1 | 41 100 | (-) 19643 | -0.003377 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004148 |
| 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | -0.003476 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003619 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003775 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.006180 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003997 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003727 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005169 |
| 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003521 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004089 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003877 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007530 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.011178 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003997 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003727 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005169 |
| 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003521 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004089 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007530 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.011178 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003877 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008118 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004234 |
| 1 2 6 1 | 1 1 1 3 | 112 31 | (-) 43498 | 0.003478 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004313 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003608 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009795 |
| 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003599 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004821 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (-) 45753 | 0.003601 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009062 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005517 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.005119 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006975 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003921 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008118 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004234 |
| 1 3 7 1 | 1 1 1 3 | 120 31 | (-) 64822 | 0.003478 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004313 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003608 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009795 |
| 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003599 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004821 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (-) 68237 | 0.003601 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009062 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005517 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.005119 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006975 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.003296
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.851970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3669964025 9.9864801125
2 0.6675230519 18.1642262329
3 0.7925646234 21.5667804776
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.065687944108817
@@ 6 2 -198.765161294771673
@@ 6 3 -198.640119723258863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4749 %
Double Excitation Contribution : 15.5251 %
||T1||/||T2|| : 2.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.894204 |
| 5 2 | 2 1 | 47 | | -0.202997 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.101108 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.319946 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.084891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183820
Printed all double excitations greater than 0.078804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5094 %
Double Excitation Contribution : 6.4906 %
||T1||/||T2|| : 3.7956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.953570 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.059564 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.126973 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056264 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059031 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.062927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193401
Printed all double excitations greater than 0.050953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4879 %
Double Excitation Contribution : 86.5121 %
||T1||/||T2|| : 0.3949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.214047 |
| 5 2 | 1 1 | 46 | | 0.273260 |
| 5 2 | 2 1 | 47 | | -0.095198 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.852586 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.198256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.073452
Printed all double excitations greater than 0.186024
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367209 9.992264
2 0.667451 18.162259
3 0.794246 21.612534
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.794246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367204 9.992116
2 0.667455 18.162379
3 0.794200 21.611270
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.638484759183115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5655 %
Double Excitation Contribution : 15.4345 %
||T1||/||T2|| : 2.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.894708 |
| 5 2 | 2 1 | 47 | | -0.202999 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.100898 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.318767 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.084655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183919
Printed all double excitations greater than 0.078573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5472 %
Double Excitation Contribution : 6.4528 %
||T1||/||T2|| : 3.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.953755 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.059445 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.126502 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056023 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.058744 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.062678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193440
Printed all double excitations greater than 0.050805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7265 %
Double Excitation Contribution : 86.2735 %
||T1||/||T2|| : 0.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.220097 |
| 5 2 | 1 1 | 46 | | 0.272146 |
| 5 2 | 2 1 | 47 | | -0.096751 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.851279 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.198411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.074098
Printed all double excitations greater than 0.185767
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= 0.667455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367642 10.004056
2 0.667319 18.158663
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= 0.667319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367643 10.004068
2 0.667318 18.158654
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.765366078623430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7526 %
Double Excitation Contribution : 15.2474 %
||T1||/||T2|| : 2.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.895749 |
| 5 2 | 2 1 | 47 | | -0.203004 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.100470 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.316319 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.084150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.184122
Printed all double excitations greater than 0.078096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6216 %
Double Excitation Contribution : 6.3784 %
||T1||/||T2|| : 3.8312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.954106 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.059200 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.125578 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.055546 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.058179 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.062199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193516
Printed all double excitations greater than 0.050511
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368607 10.030316
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368605 10.030242
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.064079707493363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1437 %
Double Excitation Contribution : 14.8563 %
||T1||/||T2|| : 2.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.897920 |
| 5 2 | 2 1 | 47 | | -0.203017 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.099528 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.311160 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.083065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.184547
Printed all double excitations greater than 0.077088
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.840717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409584855 9.2779523484
2 0.6534645239 17.7816742275
3 0.7193578751 19.5747235229
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.091725861130442
@@ 6 2 -198.779219822721842
@@ 6 3 -198.713326471554922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0168 %
Double Excitation Contribution (+/-): 0.2098 % / 2.7735 %
||T1||/||T2|| : 5.7027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.954506 |
| 5 2 | 2 1 | 47 | | -0.229023 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.046876 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.128005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8081 %
Double Excitation Contribution (+/-): 0.6202 % / 1.5717 %
||T1||/||T2|| : 6.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.970703 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.063555 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050794 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.031738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8806 %
Double Excitation Contribution (+/-): 3.5357 % / 75.5837 %
||T1||/||T2|| : 0.5137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.233218 |
| 1 6 | 6 1 | 117 | | -0.095585 |
| 5 2 | 1 1 | 46 | | 0.358014 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.801682 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.191203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.091391
Printed all double excitations greater than 0.177898
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= 0.719358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341260 9.286148
2 0.653310 17.777480
3 0.723098 19.676501
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= 0.723098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341257 9.286070
2 0.653329 17.777977
3 0.722989 19.673532
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= 0.722989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341257 9.286071
2 0.653328 17.777962
3 0.722992 19.673615
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.709692288443335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0553 %
Double Excitation Contribution (+/-): 0.2091 % / 2.7356 %
||T1||/||T2|| : 5.7411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.954758 |
| 5 2 | 2 1 | 47 | | -0.228796 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.046639 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.126829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8411 %
Double Excitation Contribution (+/-): 0.6120 % / 1.5469 %
||T1||/||T2|| : 6.7320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.970895 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.063129 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050387 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.031445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0945 %
Double Excitation Contribution (+/-): 3.5124 % / 75.3931 %
||T1||/||T2|| : 0.5170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.241774 |
| 1 6 | 6 1 | 117 | | -0.096040 |
| 5 2 | 1 1 | 46 | | 0.355831 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.800298 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.191496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.091857
Printed all double excitations greater than 0.177658
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= 0.653328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341419 9.290489
2 0.653236 17.775445
Converged root to diff. 0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.779448734347511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0762 %
Double Excitation Contribution (+/-): 0.2088 % / 2.7150 %
||T1||/||T2|| : 5.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.954893 |
| 5 2 | 2 1 | 47 | | -0.228682 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.046523 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.126176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8575 %
Double Excitation Contribution (+/-): 0.6080 % / 1.5345 %
||T1||/||T2|| : 6.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.970974 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.029280 |
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.062917 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.050190 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.031296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029275
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342128 9.309773
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342128 9.309781
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.090556184782571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1601 %
Double Excitation Contribution (+/-): 0.2075 % / 2.6325 %
||T1||/||T2|| : 5.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.955440 |
| 5 2 | 2 1 | 47 | | -0.228191 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.046000 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.123561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033704
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.851970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3669964025 9.9864801125
2 0.6675230519 18.1642262329
3 0.7925646234 21.5667804776
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.065687944108817
@@ 7 2 -198.765161294771673
@@ 7 3 -198.640119723258863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4749 %
Double Excitation Contribution : 15.5251 %
||T1||/||T2|| : 2.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.894204 |
| 5 3 | 2 1 | 55 | | -0.202997 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.101108 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.319946 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.084891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183820
Printed all double excitations greater than 0.078804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5094 %
Double Excitation Contribution : 6.4906 %
||T1||/||T2|| : 3.7956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.953570 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.059564 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.126973 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056264 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059031 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.062927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193401
Printed all double excitations greater than 0.050953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4879 %
Double Excitation Contribution : 86.5121 %
||T1||/||T2|| : 0.3949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.214047 |
| 5 3 | 1 1 | 54 | | 0.273260 |
| 5 3 | 2 1 | 55 | | -0.095198 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.852586 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.198256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.073452
Printed all double excitations greater than 0.186024
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367209 9.992264
2 0.667451 18.162259
3 0.794246 21.612534
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.794246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367204 9.992116
2 0.667455 18.162379
3 0.794200 21.611270
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.638484759183115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5655 %
Double Excitation Contribution : 15.4345 %
||T1||/||T2|| : 2.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.894708 |
| 5 3 | 2 1 | 55 | | -0.202999 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.100898 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.318767 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.084655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183919
Printed all double excitations greater than 0.078573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5472 %
Double Excitation Contribution : 6.4528 %
||T1||/||T2|| : 3.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.953755 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.059445 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.126502 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056023 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.058744 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.062678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193440
Printed all double excitations greater than 0.050805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7265 %
Double Excitation Contribution : 86.2735 %
||T1||/||T2|| : 0.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.220097 |
| 5 3 | 1 1 | 54 | | 0.272146 |
| 5 3 | 2 1 | 55 | | -0.096751 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.851279 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.198411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.074098
Printed all double excitations greater than 0.185767
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= 0.667455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367642 10.004056
2 0.667319 18.158663
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= 0.667319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367643 10.004068
2 0.667318 18.158654
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.765366078623430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7526 %
Double Excitation Contribution : 15.2474 %
||T1||/||T2|| : 2.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.895749 |
| 5 3 | 2 1 | 55 | | -0.203004 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.100470 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.316319 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.084150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.184122
Printed all double excitations greater than 0.078096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6216 %
Double Excitation Contribution : 6.3784 %
||T1||/||T2|| : 3.8312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.954106 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.059200 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.125578 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.055546 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.058179 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.062199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193516
Printed all double excitations greater than 0.050511
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368607 10.030316
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368605 10.030242
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.064079707493363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1437 %
Double Excitation Contribution : 14.8563 %
||T1||/||T2|| : 2.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.897920 |
| 5 3 | 2 1 | 55 | | -0.203017 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.099528 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.311160 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.083065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.184547
Printed all double excitations greater than 0.077088
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.840717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409584855 9.2779523484
2 0.6534645239 17.7816742275
3 0.7193578751 19.5747235229
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.091725861130442
@@ 7 2 -198.779219822721842
@@ 7 3 -198.713326471554950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0168 %
Double Excitation Contribution (+/-): 0.2098 % / 2.7735 %
||T1||/||T2|| : 5.7027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.954506 |
| 5 3 | 2 1 | 55 | | -0.229023 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.046876 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.128005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8081 %
Double Excitation Contribution (+/-): 0.6202 % / 1.5717 %
||T1||/||T2|| : 6.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.970703 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.063555 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050794 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.031738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8806 %
Double Excitation Contribution (+/-): 3.5357 % / 75.5837 %
||T1||/||T2|| : 0.5137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.233218 |
| 1 7 | 6 1 | 125 | | -0.095585 |
| 5 3 | 1 1 | 54 | | 0.358014 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.801682 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.191203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.091391
Printed all double excitations greater than 0.177898
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= 0.719358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341260 9.286148
2 0.653310 17.777480
3 0.723098 19.676501
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= 0.723098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341257 9.286070
2 0.653329 17.777977
3 0.722989 19.673532
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= 0.722989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341257 9.286071
2 0.653328 17.777962
3 0.722992 19.673615
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.709692288443364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0553 %
Double Excitation Contribution (+/-): 0.2091 % / 2.7356 %
||T1||/||T2|| : 5.7411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.954758 |
| 5 3 | 2 1 | 55 | | -0.228796 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.046639 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.126829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8411 %
Double Excitation Contribution (+/-): 0.6120 % / 1.5469 %
||T1||/||T2|| : 6.7320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.970895 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.063129 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050387 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.031445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0945 %
Double Excitation Contribution (+/-): 3.5124 % / 75.3931 %
||T1||/||T2|| : 0.5170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.241774 |
| 1 7 | 6 1 | 125 | | -0.096040 |
| 5 3 | 1 1 | 54 | | 0.355831 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.800298 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.191496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.091857
Printed all double excitations greater than 0.177658
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= 0.653328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341419 9.290489
2 0.653236 17.775445
Converged root to diff. 0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.779448734347540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0762 %
Double Excitation Contribution (+/-): 0.2088 % / 2.7150 %
||T1||/||T2|| : 5.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.954893 |
| 5 3 | 2 1 | 55 | | -0.228682 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.046523 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.126176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8575 %
Double Excitation Contribution (+/-): 0.6080 % / 1.5345 %
||T1||/||T2|| : 6.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.970974 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.029280 |
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.062917 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.050190 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.031296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029275
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342128 9.309773
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342128 9.309781
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.090556184782571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1601 %
Double Excitation Contribution (+/-): 0.2075 % / 2.6325 %
||T1||/||T2|| : 5.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.955440 |
| 5 3 | 2 1 | 55 | | -0.228191 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.046000 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.123561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033704
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.776957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5398162893 14.6891484507
2 0.7724474029 21.0193630623
3 0.7757725381 21.1098445928
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.892868057332805
@@ 8 2 -198.660236943722225
@@ 8 3 -198.656911808559357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2439 %
Double Excitation Contribution : 99.7561 %
||T1||/||T2|| : 0.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.031565 |
| 3 6 | 1 1 | 71 | | -0.031565 |
| 6 3 | 1 1 | 40 | | 0.011257 |
| 7 2 | 1 1 | 25 | | -0.011257 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.674265 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.674265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.009876
Printed all double excitations greater than 0.199756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2972 %
Double Excitation Contribution : 6.7028 %
||T1||/||T2|| : 3.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.678557 |
| 3 6 | 1 1 | 71 | | 0.678557 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091037 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091037 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.053384 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.053384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193181
Printed all double excitations greater than 0.051779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0699 %
Double Excitation Contribution : 5.9301 %
||T1||/||T2|| : 3.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.681105 |
| 3 6 | 1 1 | 71 | | 0.681105 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091734 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.091734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193979
Printed all double excitations greater than 0.048704
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539845 14.689940
2 0.772445 21.019305
3 0.775770 21.109772
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.656914470898784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2439 %
Double Excitation Contribution : 99.7561 %
||T1||/||T2|| : 0.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.031571 |
| 3 6 | 1 1 | 71 | | -0.031571 |
| 6 3 | 1 1 | 40 | | 0.011256 |
| 7 2 | 1 1 | 25 | | -0.011256 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.674265 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.674265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.009878
Printed all double excitations greater than 0.199756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2972 %
Double Excitation Contribution : 6.7028 %
||T1||/||T2|| : 3.7308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.678557 |
| 3 6 | 1 1 | 71 | | 0.678557 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091037 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091037 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.053384 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.053384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193181
Printed all double excitations greater than 0.051779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0699 %
Double Excitation Contribution : 5.9301 %
||T1||/||T2|| : 3.9828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.681104 |
| 3 6 | 1 1 | 71 | | 0.681104 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091734 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.091734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193979
Printed all double excitations greater than 0.048704
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= 0.772445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539927 14.692162
2 0.772447 21.019355
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.660237248251093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2439 %
Double Excitation Contribution : 99.7561 %
||T1||/||T2|| : 0.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.031571 |
| 3 6 | 1 1 | 71 | | -0.031571 |
| 6 3 | 1 1 | 40 | | 0.011256 |
| 7 2 | 1 1 | 25 | | -0.011256 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.674265 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.674265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.009878
Printed all double excitations greater than 0.199756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2999 %
Double Excitation Contribution : 6.7001 %
||T1||/||T2|| : 3.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.678568 |
| 3 6 | 1 1 | 71 | | 0.678568 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091018 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091018 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.053365 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.053365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051769
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545393 14.840909
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545270 14.837559
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545273 14.837635
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.887411282273348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2597 %
Double Excitation Contribution : 99.7403 %
||T1||/||T2|| : 0.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.032720 |
| 3 6 | 1 1 | 71 | | -0.032720 |
| 6 3 | 1 1 | 40 | | 0.011417 |
| 7 2 | 1 1 | 25 | | -0.011417 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.674037 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.674037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.010192
Printed all double excitations greater than 0.199740
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.775043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5434037907 14.7867693298
2 0.7595416898 20.6681807448
3 0.7692925293 20.9335145839
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.889280555926035
@@ 8 2 -198.673142656815543
@@ 8 3 -198.663391817351652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0767 %
Double Excitation Contribution (+/-): 0.1491 % / 98.7742 %
||T1||/||T2|| : 0.1043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.067319 |
| 3 6 | 1 1 | 71 | | -0.067319 |
| 6 3 | 1 1 | 40 | | -0.021382 |
| 7 2 | 1 1 | 25 | | -0.021382 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.671054 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.671054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.020752
Printed all double excitations greater than 0.198920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9893 %
Double Excitation Contribution (+/-): 0.5598 % / 1.4509 %
||T1||/||T2|| : 6.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.691939 |
| 3 6 | 1 1 | 71 | | 0.691939 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046235 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.046235 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036080 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5418 %
Double Excitation Contribution (+/-): 0.5919 % / 9.8662 %
||T1||/||T2|| : 2.9261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.663241 |
| 3 6 | 1 1 | 71 | | 0.663241 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.194191 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.194191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189253
Printed all double excitations greater than 0.064678
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543543 14.790565
2 0.759517 20.667517
3 0.769406 20.936615
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543541 14.790490
2 0.759518 20.667530
3 0.769406 20.936614
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.663277908290581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0785 %
Double Excitation Contribution (+/-): 0.1492 % / 98.7724 %
||T1||/||T2|| : 0.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.067390 |
| 3 6 | 1 1 | 71 | | -0.067390 |
| 6 3 | 1 1 | 40 | | -0.021372 |
| 7 2 | 1 1 | 25 | | -0.021372 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.671047 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.671047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.020770
Printed all double excitations greater than 0.198919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9893 %
Double Excitation Contribution (+/-): 0.5598 % / 1.4510 %
||T1||/||T2|| : 6.9809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.691939 |
| 3 6 | 1 1 | 71 | | 0.691939 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046235 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.046235 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036080 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8539 %
Double Excitation Contribution (+/-): 0.5926 % / 9.5536 %
||T1||/||T2|| : 2.9759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.664425 |
| 3 6 | 1 1 | 71 | | 0.664425 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.190486 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.190486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.189583
Printed all double excitations greater than 0.063706
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= 0.759518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543782 14.797048
2 0.759526 20.667747
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.673158613856941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0815 %
Double Excitation Contribution (+/-): 0.1491 % / 98.7694 %
||T1||/||T2|| : 0.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.067493 |
| 3 6 | 1 1 | 71 | | -0.067493 |
| 6 3 | 1 1 | 40 | | -0.021391 |
| 7 2 | 1 1 | 25 | | -0.021391 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.671032 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.671032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.020799
Printed all double excitations greater than 0.198916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9915 %
Double Excitation Contribution (+/-): 0.5590 % / 1.4495 %
||T1||/||T2|| : 6.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.691951 |
| 3 6 | 1 1 | 71 | | 0.691951 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046208 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.046208 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.036054 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.036054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028344
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548808 14.933817
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548696 14.930775
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548698 14.930842
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.883985981448092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1479 %
Double Excitation Contribution (+/-): 0.1485 % / 98.7036 %
||T1||/||T2|| : 0.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.069807 |
| 3 6 | 1 1 | 71 | | -0.069807 |
| 6 3 | 1 1 | 40 | | -0.021614 |
| 7 2 | 1 1 | 25 | | -0.021614 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.670650 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.670650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.021428
Printed all double excitations greater than 0.198849
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7748967107
Total MP2 energy: -199.4113073776
Total CC2 energy: -199.4182870418
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8887207 | 24.18332 | 195051.643 | 95.91 |
| ^1Ag | 2 | 0.9077234 | 24.70041 | 199222.259 | 95.72 |
| ^1Ag | 3 | 0.9111954 | 24.79489 | 199984.275 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8331522 | 22.67122 | 182855.769 | 98.94 |
| ^3Ag | 2 | 0.8694964 | 23.66020 | 190832.396 | 98.68 |
| ^3Ag | 3 | 0.8886420 | 24.18118 | 195034.371 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2270203 | 6.17754 | 49825.194 | 96.17 |
| ^1B3u | 2 | 0.7346658 | 19.99127 | 161240.510 | 94.62 |
| ^1B3u | 3 | 0.8227303 | 22.38763 | 180568.437 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1771178 | 4.81962 | 38872.858 | 98.88 |
| ^3B3u | 2 | 0.7202973 | 19.60029 | 158086.984 | 98.17 |
| ^3B3u | 3 | 0.8052813 | 21.91282 | 176738.808 | 97.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2270203 | 6.17754 | 49825.194 | 96.17 |
| ^1B2u | 2 | 0.7346658 | 19.99127 | 161240.510 | 94.62 |
| ^1B2u | 3 | 0.8227303 | 22.38763 | 180568.437 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1771178 | 4.81962 | 38872.858 | 98.88 |
| ^3B2u | 2 | 0.7202973 | 19.60029 | 158086.984 | 98.17 |
| ^3B2u | 3 | 0.8052813 | 21.91282 | 176738.808 | 97.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8887204 | 24.18331 | 195051.587 | 95.54 |
| ^1B1g | 2 | 0.8888300 | 24.18630 | 195075.643 | 95.82 |
| ^1B1g | 3 | 0.9240187 | 25.14383 | 202798.661 | 92.81 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8694963 | 23.66020 | 190832.369 | 98.68 |
| ^3B1g | 2 | 0.8892705 | 24.19828 | 195172.313 | 98.38 |
| ^3B1g | 3 | 0.9201866 | 25.03955 | 201957.609 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5996404 | 16.31705 | 131605.855 | 96.59 |
| ^1B1u | 2 | 0.7610984 | 20.71054 | 167041.785 | 95.11 |
| ^1B1u | 3 | 0.8267204 | 22.49621 | 181444.151 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3598389 | 9.79172 | 78975.518 | 99.48 |
| ^3B1u | 2 | 0.7269291 | 19.78075 | 159542.495 | 98.44 |
| ^3B1u | 3 | 0.7482431 | 20.36073 | 164220.368 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3926257 | 10.68389 | 86171.387 | 94.77 |
| ^1B2g | 2 | 0.6545827 | 17.81210 | 143664.295 | 94.90 |
| ^1B2g | 3 | 0.8426897 | 22.93075 | 184949.017 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3536375 | 9.62296 | 77614.452 | 98.66 |
| ^3B2g | 2 | 0.6420729 | 17.47169 | 140918.704 | 98.15 |
| ^3B2g | 3 | 0.8380008 | 22.80316 | 183919.921 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3926257 | 10.68389 | 86171.387 | 94.77 |
| ^1B3g | 2 | 0.6545827 | 17.81210 | 143664.295 | 94.90 |
| ^1B3g | 3 | 0.8426897 | 22.93075 | 184949.017 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3536375 | 9.62296 | 77614.452 | 98.66 |
| ^3B3g | 2 | 0.6420729 | 17.47169 | 140918.704 | 98.15 |
| ^3B3g | 3 | 0.8380008 | 22.80316 | 183919.921 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7611003 | 20.71059 | 167042.202 | 95.11 |
| ^1Au | 2 | 0.7629900 | 20.76202 | 167456.956 | 95.26 |
| ^1Au | 3 | 1.0511502 | 28.60325 | 230700.798 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7482463 | 20.36082 | 164221.086 | 98.24 |
| ^3Au | 2 | 0.7632453 | 20.76896 | 167512.971 | 98.09 |
| ^3Au | 3 | 1.0436478 | 28.39910 | 229054.221 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5295663549
2 ^1Ag -198.5105636300
3 ^1Ag -198.5070916312
1 ^3Ag -198.5851348464
2 ^3Ag -198.5487906618
3 ^3Ag -198.5296450544
1 ^1B3u -199.1912667515
2 ^1B3u -198.6836212131
3 ^1B3u -198.5955566996
1 ^3B3u -199.2411692666
2 ^3B3u -198.6979897353
3 ^3B3u -198.6130057740
1 ^1B2u -199.1912667515
2 ^1B2u -198.6836212131
3 ^1B2u -198.5955566996
1 ^3B2u -199.2411692666
2 ^3B2u -198.6979897353
3 ^3B2u -198.6130057740
1 ^1B1g -198.5295666139
2 ^1B1g -198.5294570040
3 ^1B1g -198.4942683466
1 ^3B1g -198.5487907851
2 ^3B1g -198.5290165451
3 ^3B1g -198.4981004590
1 ^1B1u -198.8186466391
2 ^1B1u -198.6571886597
3 ^1B1u -198.5915666536
1 ^3B1u -199.0584481010
2 ^3B1u -198.6913579428
3 ^3B1u -198.6700439829
1 ^1B2g -199.0256613082
2 ^1B2g -198.7637043448
3 ^1B2g -198.5755973057
1 ^3B2g -199.0646495770
2 ^3B2g -198.7762141752
3 ^3B2g -198.5802862122
1 ^1B3g -199.0256613082
2 ^1B3g -198.7637043448
3 ^1B3g -198.5755973057
1 ^3B3g -199.0646495770
2 ^3B3g -198.7762141752
3 ^3B3g -198.5802862122
1 ^1Au -198.6571867614
2 ^1Au -198.6552970015
3 ^1Au -198.3671368521
1 ^3Au -198.6700407115
2 ^3Au -198.6550417775
3 ^3Au -198.3746392120
Total SCF energy: -198.7748967107
Total RSTAR energy: -199.4182870418
Total CCSD energy: -199.4123762052
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6414573 | 17.45494 | 140783.592 | 0.58 |
| ^1Ag | 2 | 0.6497421 | 17.68038 | 142601.906 | 1.43 |
| ^1Ag | 3 | 0.8959790 | 24.38083 | 196644.666 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8330359 | 22.66806 | 182830.241 | 98.94 |
| ^3Ag | 2 | 0.8733420 | 23.76485 | 191676.416 | 98.83 |
| ^3Ag | 3 | 0.8860398 | 24.11037 | 194463.253 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2244810 | 6.10844 | 49267.890 | 94.94 |
| ^1B3u | 2 | 0.7489570 | 20.38016 | 164377.052 | 95.11 |
| ^1B3u | 3 | 0.8418331 | 22.90744 | 184761.006 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1738341 | 4.73027 | 38152.171 | 98.72 |
| ^3B3u | 2 | 0.7305386 | 19.87897 | 160334.695 | 98.48 |
| ^3B3u | 3 | 0.8245294 | 22.43659 | 180963.283 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2244810 | 6.10844 | 49267.890 | 94.94 |
| ^1B2u | 2 | 0.7489570 | 20.38016 | 164377.052 | 95.11 |
| ^1B2u | 3 | 0.8418331 | 22.90744 | 184761.006 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1738341 | 4.73027 | 38152.171 | 98.72 |
| ^3B2u | 2 | 0.7305386 | 19.87897 | 160334.695 | 98.48 |
| ^3B2u | 3 | 0.8245294 | 22.43659 | 180963.283 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6414574 | 17.45494 | 140783.618 | 0.31 |
| ^1B1g | 2 | 0.8959794 | 24.38084 | 196644.750 | 95.73 |
| ^1B1g | 3 | 0.8961545 | 24.38560 | 196683.168 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6250433 | 17.00829 | 137181.151 | 1.14 |
| ^3B1g | 2 | 0.8733421 | 23.76485 | 191676.432 | 98.83 |
| ^3B1g | 3 | 0.8957471 | 24.37452 | 196593.764 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5983381 | 16.28161 | 131320.041 | 95.65 |
| ^1B1u | 2 | 0.7732192 | 21.04036 | 169701.998 | 95.50 |
| ^1B1u | 3 | 0.8483001 | 23.08342 | 186180.355 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3464726 | 9.42800 | 76041.941 | 99.40 |
| ^3B1u | 2 | 0.7031766 | 19.13441 | 154329.423 | 32.02 |
| ^3B1u | 3 | 0.7376104 | 20.07140 | 161886.773 | 96.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3794323 | 10.32488 | 83275.762 | 90.58 |
| ^1B2g | 2 | 0.6685086 | 18.19104 | 146720.678 | 95.29 |
| ^1B2g | 3 | 0.8519697 | 23.18328 | 186985.743 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3475020 | 9.45601 | 76267.863 | 98.16 |
| ^3B2g | 2 | 0.6536675 | 17.78720 | 143463.436 | 98.47 |
| ^3B2g | 3 | 0.8407166 | 22.87706 | 184515.957 | 95.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3794323 | 10.32488 | 83275.762 | 90.58 |
| ^1B3g | 2 | 0.6685086 | 18.19104 | 146720.678 | 95.29 |
| ^1B3g | 3 | 0.8519697 | 23.18328 | 186985.743 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3475020 | 9.45601 | 76267.863 | 98.16 |
| ^3B3g | 2 | 0.6536675 | 17.78720 | 143463.436 | 98.47 |
| ^3B3g | 3 | 0.8407166 | 22.87706 | 184515.957 | 95.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6992712 | 19.02814 | 153472.290 | 2.32 |
| ^1Au | 2 | 0.7732180 | 21.04033 | 169701.745 | 95.50 |
| ^1Au | 3 | 0.7769566 | 21.14206 | 170522.251 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7020016 | 19.10243 | 154071.536 | 13.53 |
| ^3Au | 2 | 0.7606691 | 20.69886 | 166947.572 | 97.86 |
| ^3Au | 3 | 0.7750433 | 21.09000 | 170102.345 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7709189548
2 ^1Ag -198.7626341077
3 ^1Ag -198.5163971721
1 ^3Ag -198.5793403262
2 ^3Ag -198.5390341842
3 ^3Ag -198.5263364211
1 ^1B3u -199.1878951778
2 ^1B3u -198.6634192402
3 ^1B3u -198.5705431122
1 ^3B3u -199.2385421206
2 ^3B3u -198.6818375759
3 ^3B3u -198.5878468132
1 ^1B2u -199.1878951778
2 ^1B2u -198.6634192402
3 ^1B2u -198.5705431122
1 ^3B2u -199.2385421206
2 ^3B2u -198.6818375759
3 ^3B2u -198.5878468132
1 ^1B1g -198.7709188374
2 ^1B1g -198.5163967888
3 ^1B1g -198.5162217431
1 ^3B1g -198.7873328864
2 ^3B1g -198.5390341119
3 ^3B1g -198.5166290977
1 ^1B1u -198.8140380680
2 ^1B1u -198.6391570044
3 ^1B1u -198.5640760826
1 ^3B1u -199.0659036242
2 ^3B1u -198.7091996076
3 ^3B1u -198.6747657874
1 ^1B2g -199.0329439138
2 ^1B2g -198.7438676025
3 ^1B2g -198.5604064651
1 ^3B2g -199.0648742484
2 ^3B2g -198.7587086874
3 ^3B2g -198.5716596392
1 ^1B3g -199.0329439138
2 ^1B3g -198.7438676025
3 ^1B3g -198.5604064651
1 ^3B3g -199.0648742484
2 ^3B3g -198.7587086874
3 ^3B3g -198.5716596392
1 ^1Au -198.7131049914
2 ^1Au -198.6391581561
3 ^1Au -198.6354196545
1 ^3Au -198.7103746264
2 ^3Au -198.6517070922
3 ^3Au -198.6373328859
Total SCF energy: -198.7748967107
Total RSTAR energy: -199.4123762052
Total CC3 energy: -199.4326843466
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4732002 | 12.87643 | 103855.431 | 0.21 |
| ^1Ag | 2 | 0.4881590 | 13.28348 | 107138.523 | 0.64 |
| ^1Ag | 3 | 0.8948129 | 24.34910 | 196388.724 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8339961 | 22.69419 | 183040.995 | 98.56 |
| ^3Ag | 2 | 0.8737334 | 23.77550 | 191762.315 | 98.42 |
| ^3Ag | 3 | 0.8825313 | 24.01490 | 193693.221 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2223557 | 6.05061 | 48801.441 | 93.46 |
| ^1B3u | 2 | 0.7462705 | 20.30705 | 163787.440 | 93.04 |
| ^1B3u | 3 | 0.8345311 | 22.70875 | 183158.396 | 88.23 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1734029 | 4.71853 | 38057.540 | 98.40 |
| ^3B3u | 2 | 0.7284073 | 19.82097 | 159866.926 | 97.80 |
| ^3B3u | 3 | 0.8178122 | 22.25380 | 179489.027 | 95.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2223557 | 6.05061 | 48801.441 | 93.46 |
| ^1B2u | 2 | 0.7462705 | 20.30705 | 163787.440 | 93.04 |
| ^1B2u | 3 | 0.8345311 | 22.70875 | 183158.396 | 88.23 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1734029 | 4.71853 | 38057.540 | 98.40 |
| ^3B2u | 2 | 0.7284073 | 19.82097 | 159866.926 | 97.80 |
| ^3B2u | 3 | 0.8178122 | 22.25380 | 179489.027 | 95.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4731999 | 12.87642 | 103855.367 | 0.12 |
| ^1B1g | 2 | 0.8948135 | 24.34911 | 196388.867 | 92.38 |
| ^1B1g | 3 | 0.8965334 | 24.39591 | 196766.336 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4507498 | 12.26553 | 98928.148 | 0.42 |
| ^3B1g | 2 | 0.8737312 | 23.77544 | 191761.832 | 98.42 |
| ^3B1g | 3 | 0.8757734 | 23.83101 | 192210.051 | 42.88 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5917473 | 16.10226 | 129873.529 | 94.57 |
| ^1B1u | 2 | 0.7724460 | 21.01932 | 169532.299 | 93.30 |
| ^1B1u | 3 | 0.8426272 | 22.92905 | 184935.293 | 90.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3498758 | 9.52061 | 76788.863 | 99.32 |
| ^3B1u | 2 | 0.5516930 | 15.01233 | 121082.616 | 1.69 |
| ^3B1u | 3 | 0.7359193 | 20.02538 | 161515.618 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3686046 | 10.03024 | 80899.367 | 85.14 |
| ^1B2g | 2 | 0.6673183 | 18.15865 | 146459.430 | 93.62 |
| ^1B2g | 3 | 0.7941996 | 21.61127 | 174306.660 | 13.73 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3421282 | 9.30978 | 75088.452 | 97.16 |
| ^3B2g | 2 | 0.6532356 | 17.77545 | 143368.644 | 97.86 |
| ^3B2g | 3 | 0.7229921 | 19.67361 | 158678.414 | 21.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3686046 | 10.03024 | 80899.367 | 85.14 |
| ^1B3g | 2 | 0.6673183 | 18.15865 | 146459.430 | 93.62 |
| ^1B3g | 3 | 0.7941996 | 21.61127 | 174306.660 | 13.73 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3421282 | 9.30978 | 75088.452 | 97.16 |
| ^3B3g | 2 | 0.6532356 | 17.77545 | 143368.644 | 97.86 |
| ^3B3g | 3 | 0.7229921 | 19.67361 | 158678.414 | 21.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5452731 | 14.83763 | 119673.604 | 0.26 |
| ^1Au | 2 | 0.7724471 | 21.01935 | 169532.541 | 93.30 |
| ^1Au | 3 | 0.7757699 | 21.10977 | 170261.806 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5486984 | 14.93084 | 120425.370 | 1.15 |
| ^3Au | 2 | 0.7595257 | 20.66775 | 166696.629 | 97.99 |
| ^3Au | 3 | 0.7694064 | 20.93661 | 168865.193 | 89.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9594841792
2 ^1Ag -198.9445253138
3 ^1Ag -198.5378714731
1 ^3Ag -198.5986882020
2 ^3Ag -198.5589509430
3 ^3Ag -198.5501530865
1 ^1B3u -199.2103286168
2 ^1B3u -198.6864138549
3 ^1B3u -198.5981532813
1 ^3B3u -199.2592814322
2 ^3B3u -198.7042770306
3 ^3B3u -198.6148721566
1 ^1B2u -199.2103286168
2 ^1B2u -198.6864138549
3 ^1B2u -198.5981532813
1 ^3B2u -199.2592814322
2 ^3B2u -198.7042770306
3 ^3B2u -198.6148721566
1 ^1B1g -198.9594844710
2 ^1B1g -198.5378708197
3 ^1B1g -198.5361509443
1 ^3B1g -198.9819345342
2 ^3B1g -198.5589531417
3 ^3B1g -198.5569109083
1 ^1B1u -198.8409370027
2 ^1B1u -198.6602383502
3 ^1B1u -198.5900571435
1 ^3B1u -199.0828085378
2 ^3B1u -198.8809913481
3 ^3B1u -198.6967650336
1 ^1B2g -199.0640797075
2 ^1B2g -198.7653660786
3 ^1B2g -198.6384847592
1 ^3B2g -199.0905561848
2 ^3B2g -198.7794487343
3 ^3B2g -198.7096922884
1 ^1B3g -199.0640797075
2 ^1B3g -198.7653660786
3 ^1B3g -198.6384847592
1 ^3B3g -199.0905561848
2 ^3B3g -198.7794487343
3 ^3B3g -198.7096922884
1 ^1Au -198.8874112823
2 ^1Au -198.6602372483
3 ^1Au -198.6569144709
1 ^3Au -198.8839859814
2 ^3Au -198.6731586139
3 ^3Au -198.6632779083
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 164259.504 41168.701
Date and time (Linux) : Thu Jan 23 07:28:13 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 45 hours 37 minutes 43 seconds
Total wall time used in DALTON: 11 hours 26 minutes 10 seconds
Date and time (Linux) : Thu Jan 23 07:28:13 2020
Host name : nazare014.cluster
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