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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-14.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 20:04:36 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.213693 0.000000 1.000000 0.000000
IC 5.213693 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 96933.02 MHz ( 3.233338 cm-1)
@ Nuclear repulsion energy : 57.857142857143 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 2.64 seconds
Total CPU time used in HERMIT: 2.85 seconds
Total wall time used in HERMIT: 0.73 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
-26.496021 -2.263869 -0.629950
Huckel EHT eigenvalues for symmetry : 2
-0.964625
Huckel EHT eigenvalues for symmetry : 3
-0.964625
Huckel EHT eigenvalues for symmetry : 5
-26.453360 -1.260442 -0.266759
Huckel EHT eigenvalues for symmetry : 6
-0.495375
Huckel EHT eigenvalues for symmetry : 7
-0.495375
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:04:36 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -196.036401484 6.86D+00 -1.96D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.957717
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.073103581 1.73D+00 -1.04D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948343
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -197.163119712 5.55D-01 -9.00D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.965342
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -197.172913224 8.83D-02 -9.79D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960324
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -197.173466093 1.59D-02 -5.53D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.961020
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -197.173480875 2.04D-03 -1.48D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960906
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.173481170 3.81D-04 -2.95D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960915
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -197.173481176 1.97D-05 -6.18D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960912
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -197.173481176 1.13D-06 -1.98D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.960912
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -197.173481176 2.25D-07 -1.14D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -197.173481176430 2.25D-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 -26.41963486 -2.76163670 -1.09095470 0.46946332 0.59295373
1.29704014 1.73052184 2.01188351 2.68233084 4.25627413
4.28023594 5.04904106 5.17441153 5.61462277 8.00593211
10.97779610 11.27301269 11.84538645 12.20148152 14.17589176
14.84295057 15.36424259 15.36906424
2 B3u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956
4.66697984 4.98889546 6.21994167 11.05274983 12.59014189
14.31260426 14.88997326 14.99612761 17.72020069 30.91097358
33.83449231
3 B2u -1.31225769 0.47907173 1.82001227 1.99242988 4.01745956
4.66697984 4.98889546 6.21994167 11.05274983 12.59014189
14.31260426 14.88997326 14.99612761 17.72020069 30.91097358
33.83449231
4 B1g 1.29704014 4.25627413 5.17441153 11.27301269 12.20148152
14.84295057 15.36424259 30.92170550
5 B1u -26.40717562 -1.24546930 0.40042737 1.06057012 1.47008958
1.96066422 2.23436535 2.84024642 4.13154927 5.22128842
5.76490647 5.91440339 6.47618172 7.16042955 10.23880783
11.72572063 12.37722409 14.03326145 14.45112393 15.13530282
16.37848787 18.46803768
6 B2g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018
5.02309549 5.68516470 8.64756535 12.71275151 14.18292232
14.83173860 15.38735658 16.27327585 22.76815828 32.08846950
37.72882916
7 B3g -0.32829768 0.71484014 2.16448080 2.65321902 4.84568018
5.02309549 5.68516470 8.64756535 12.71275151 14.18292232
14.83173860 15.38735658 16.27327585 22.76815828 32.08846950
37.72882916
8 Au 1.96066422 5.22128842 6.47618172 12.37722409 14.03326145
15.13530282 18.76438390 31.58177423
E(LUMO) : 0.40042737 au (symmetry 5)
- E(HOMO) : -0.32829768 au (symmetry 7)
------------------------------------------
gap : 0.72872506 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.695 0.363
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.173481176430
@ Nuclear repulsion: 57.857142857143
@ Electronic energy: -255.030624033573
@ Final gradient norm: 0.000000225358
Date and time (Linux) : Wed Jan 22 20:04:37 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7084 -0.0165 0.0035 0.0847 0.0187 0.0000 -0.1117
2 F :s 0.0105 0.6590 0.2673 0.0775 0.0038 0.0000 -0.6840
3 F :s 0.0007 0.0115 -0.0314 -0.8346 -0.5366 0.0000 2.0189
4 F :s -0.0023 -0.1314 0.0812 0.0842 -0.0592 0.0000 -0.7779
5 F :s -0.0033 -0.1466 0.1851 2.8976 0.5923 -0.0000 -2.2942
6 F :pz -0.0177 -0.4590 0.7050 -0.2005 0.1033 -0.0000 0.2319
7 F :pz 0.0078 -0.0024 -0.0033 0.2085 -0.1473 -0.0000 0.0912
8 F :pz 0.0102 0.1779 -0.1226 -0.9744 1.1077 0.0000 -1.5610
9 F :pz 0.0042 0.1047 -0.1018 0.3456 -1.8688 0.0000 1.5568
10 F :dxx -0.0007 -0.0012 0.0022 -0.0307 -0.0094 0.0068 0.0534
11 F :dyy -0.0007 -0.0012 0.0022 -0.0307 -0.0094 -0.0068 0.0534
12 F :dzz 0.0002 0.0071 -0.0063 -0.0298 -0.0008 -0.0000 -0.0027
13 F :dxx -0.0002 -0.0087 0.0066 -0.0580 -0.0190 0.0244 0.1220
14 F :dyy -0.0002 -0.0087 0.0066 -0.0580 -0.0190 -0.0244 0.1220
15 F :dzz -0.0010 0.0253 -0.0189 -0.0628 -0.1194 0.0000 0.3129
16 F :dxx -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 0.2922 1.0488
17 F :dyy -0.0001 -0.0005 -0.0066 -0.5426 -0.2587 -0.2922 1.0488
18 F :dzz -0.0003 0.0034 -0.0190 -0.5597 0.0367 -0.0000 -0.1375
22 F :fxxz -0.0004 -0.0061 0.0026 0.1019 -0.1025 -0.0005 0.0971
23 F :fyyz -0.0004 -0.0061 0.0026 0.1019 -0.1025 0.0005 0.0971
24 F :fzzz -0.0003 -0.0089 0.0046 0.1029 -0.1757 -0.0000 0.3325
25 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 -0.0057 0.0206
26 F :g500 -0.0002 0.0010 -0.0006 -0.0201 -0.0104 -0.0000 0.0413
27 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 -0.0034 0.0260
28 F :g500 -0.0001 0.0005 -0.0003 -0.0100 -0.0052 0.0057 0.0206
29 F :g500 -0.0001 -0.0004 0.0003 -0.0200 -0.0043 0.0034 0.0260
30 F :g500 0.0000 -0.0003 -0.0002 -0.0095 0.0078 -0.0000 -0.0179
Orbital 8 9 10 11 12 13
1 F :s -0.1956 -0.0485 -0.0000 0.1647 0.3680 0.0000
2 F :s -1.1166 -0.2179 -0.0000 0.4117 0.8113 0.0000
3 F :s 1.4355 -0.7592 0.0000 -4.8483 -3.8735 -0.0000
4 F :s -2.6584 -4.6658 -0.0000 4.9078 8.0691 0.0000
5 F :s -2.4921 0.8714 -0.0000 1.7992 2.1974 0.0000
6 F :pz -0.4556 0.1948 0.0000 0.0829 -0.3182 -0.0000
7 F :pz -0.3987 3.3680 0.0000 -0.1284 -0.1636 -0.0000
8 F :pz 2.3898 -12.4853 -0.0000 3.1026 -0.7800 0.0000
9 F :pz -0.6967 -0.5106 0.0000 -1.2333 0.4787 -0.0000
10 F :dxx 0.0572 0.0030 -0.0328 -0.0804 -0.1447 -0.0606
11 F :dyy 0.0572 0.0030 0.0328 -0.0804 -0.1447 0.0606
12 F :dzz 0.0808 0.0699 -0.0000 -0.0254 -0.1811 -0.0000
13 F :dxx 0.1185 0.0434 -0.0303 -0.2193 -0.3570 -0.0205
14 F :dyy 0.1185 0.0434 0.0303 -0.2193 -0.3570 0.0205
15 F :dzz -0.0071 -0.6020 0.0000 -0.9749 0.0235 -0.0000
16 F :dxx 0.7856 -0.6301 0.1762 -1.1671 -1.0115 0.1471
17 F :dyy 0.7856 -0.6301 -0.1762 -1.1671 -1.0115 -0.1471
18 F :dzz 1.5437 2.8068 0.0000 0.2385 -1.9116 -0.0000
19 F :fxxz -0.0147 0.0368 -0.0170 -0.0287 0.0233 0.0254
20 F :fyyz -0.0147 0.0368 0.0170 -0.0287 0.0233 -0.0254
21 F :fzzz -0.0130 0.0472 0.0000 -0.0158 0.0200 0.0000
22 F :fxxz -0.2376 1.3554 0.2406 -0.3160 0.1339 -0.2304
23 F :fyyz -0.2376 1.3554 -0.2406 -0.3160 0.1339 0.2304
24 F :fzzz -0.3683 0.8896 0.0000 -0.9180 0.4690 -0.0000
25 F :g500 0.0183 -0.0051 -0.0223 -0.0433 -0.0462 -0.0400
26 F :g500 0.0367 -0.0102 -0.0000 -0.0865 -0.0923 -0.0000
27 F :g500 0.0445 0.0217 -0.0171 -0.0447 -0.1129 -0.0448
28 F :g500 0.0183 -0.0051 0.0223 -0.0433 -0.0462 0.0400
29 F :g500 0.0445 0.0217 0.0171 -0.0447 -0.1129 0.0448
30 F :g500 0.0394 0.0871 -0.0000 0.0528 -0.1004 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794
2 F :px 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281
3 F :px -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602
4 F :px -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474
5 F :dxz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009
6 F :dxz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319
7 F :dxz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102
8 F :fxxx -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692
9 F :fxyy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692
10 F :fxzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777
11 F :fxxx 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414
12 F :fxyy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414
13 F :fxzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043
14 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057
15 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057
16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018
Orbital 8 9 10 11
1 F :px 0.0683 -0.0000 -1.3241 5.1061
2 F :px 0.8849 0.0000 0.6341 -2.5547
3 F :px -0.8032 0.0000 0.4595 -5.4621
4 F :px -0.0256 0.0000 0.3445 -1.0393
5 F :dxz -0.0061 0.0000 0.0436 -0.0223
6 F :dxz -0.2785 0.0000 -1.7177 -0.6354
7 F :dxz 0.7349 0.0000 -0.2331 -0.1199
8 F :fxxx -0.0212 0.0173 -0.0540 0.0275
9 F :fxyy -0.0212 -0.0519 -0.0540 0.0275
10 F :fxzz 0.0586 -0.0000 0.1623 0.0635
11 F :fxxx 0.3178 -0.0280 0.0027 0.5053
12 F :fxyy 0.3178 0.0840 0.0027 0.5053
13 F :fxzz -0.6934 -0.0000 0.0207 0.6226
14 F :g500 -0.0281 -0.1246 0.3335 0.1168
15 F :g500 -0.0281 0.3737 0.3335 0.1168
16 F :g500 0.0038 0.0000 0.1102 0.0516
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7128 -0.2328 0.1665 -0.6265 0.0000 0.2646 -0.5794
2 F :py 0.0003 0.4124 0.6664 -1.3354 -0.0000 0.2477 1.2281
3 F :py -0.0741 -1.9935 -3.2636 5.6211 -0.0000 -1.3241 -6.6602
4 F :py -0.1125 0.9564 0.4586 -0.5015 -0.0000 0.0749 0.6474
5 F :dyz -0.0089 0.0059 -0.0197 -0.0023 0.0000 0.1143 0.0009
6 F :dyz -0.0376 0.0176 -0.0312 0.0367 0.0000 0.2361 0.0319
7 F :dyz -0.0152 0.0028 -0.7646 -0.3949 0.0000 -0.6626 0.1102
8 F :fxxy -0.0002 0.0112 0.0125 -0.0273 -0.0371 0.0039 0.0692
9 F :fyyy -0.0002 0.0112 0.0125 -0.0273 0.0124 0.0039 0.0692
10 F :fyzz 0.0049 0.0101 0.0131 -0.0383 -0.0000 -0.0152 0.0777
11 F :fxxy 0.0013 0.2142 0.3159 -0.6435 0.3919 0.1145 1.0414
12 F :fyyy 0.0013 0.2142 0.3159 -0.6435 -0.1306 0.1145 1.0414
13 F :fyzz 0.0077 0.2081 0.3574 -0.6184 0.0000 0.1856 0.9043
14 F :g500 0.0009 0.0014 0.0157 0.0039 0.0003 0.0792 -0.0057
15 F :g500 0.0009 0.0014 0.0157 0.0039 -0.0001 0.0792 -0.0057
16 F :g500 -0.0003 0.0006 0.0019 0.0017 0.0000 0.0452 -0.0018
Orbital 8 9 10 11
1 F :py 0.0683 -0.0000 -1.3241 5.1061
2 F :py 0.8849 0.0000 0.6341 -2.5547
3 F :py -0.8032 0.0000 0.4595 -5.4621
4 F :py -0.0256 0.0000 0.3445 -1.0393
5 F :dyz -0.0061 0.0000 0.0436 -0.0223
6 F :dyz -0.2785 -0.0000 -1.7177 -0.6354
7 F :dyz 0.7349 0.0000 -0.2331 -0.1199
8 F :fxxy -0.0212 -0.0519 -0.0540 0.0275
9 F :fyyy -0.0212 0.0173 -0.0540 0.0275
10 F :fyzz 0.0586 -0.0000 0.1623 0.0635
11 F :fxxy 0.3178 0.0840 0.0027 0.5053
12 F :fyyy 0.3178 -0.0280 0.0027 0.5053
13 F :fyzz -0.6934 0.0000 0.0207 0.6226
14 F :g500 -0.0281 0.3737 0.3335 0.1168
15 F :g500 -0.0281 -0.1246 0.3335 0.1168
16 F :g500 0.0038 0.0000 0.1102 0.0516
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0137 0.0656 0.1211 -0.0000 -0.0229 -0.1814 0.0137
2 F :dxy 0.0488 0.0605 0.0410 0.0000 0.3294 4.0277 -0.2856
3 F :dxy 0.5845 -0.3524 -0.2942 -0.0000 0.1060 0.0754 0.0076
4 F :fxyz -0.0056 0.0340 -0.0508 0.0000 -0.3207 0.0519 0.7563
5 F :fxyz -0.0009 -0.4813 0.4608 -0.0000 0.1480 -0.0599 -0.3594
6 F :g500 -0.0115 0.0445 0.0800 -0.1949 -0.1239 -0.4998 -0.0319
7 F :g500 -0.0115 0.0445 0.0800 0.1949 -0.1239 -0.4998 -0.0319
8 F :g500 -0.0068 0.0341 0.0897 -0.0000 0.2809 -0.5353 0.3067
Orbital 8
1 F :dxy -3.7802
2 F :dxy 15.3338
3 F :dxy -0.4227
4 F :fxyz -0.0188
5 F :fxyz 0.0200
6 F :g500 -1.6398
7 F :g500 -1.6398
8 F :g500 -1.6301
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7090 -0.0026 0.0295 0.0973 0.0242 -0.0000 0.0770
2 F :s 0.0093 0.6209 0.3052 0.2037 -0.2655 0.0000 0.2148
3 F :s -0.0002 0.0031 -0.3945 -1.5334 -0.5112 -0.0000 -1.3296
4 F :s 0.0023 0.0260 5.4130 -10.2586 18.1089 -0.0000 -26.5401
5 F :s -0.0042 0.1217 11.2704 26.8066 9.2897 -0.0000 12.8040
6 F :pz -0.0167 0.3429 0.0818 -0.1491 0.1781 0.0000 0.9329
7 F :pz 0.0121 -0.0013 0.4061 -0.6333 1.2422 -0.0000 -2.0012
8 F :pz -0.0011 -0.0703 -6.1071 7.1215 -18.1273 0.0000 25.6514
9 F :pz 0.0042 -0.0553 -3.9072 -5.4133 -3.0230 0.0000 -1.6735
10 F :dxx -0.0007 0.0027 -0.0125 -0.0377 -0.0259 -0.0024 -0.0295
11 F :dyy -0.0007 0.0027 -0.0125 -0.0377 -0.0259 0.0024 -0.0295
12 F :dzz 0.0003 -0.0013 -0.0056 -0.0357 0.0096 -0.0000 -0.0270
13 F :dxx 0.0002 0.0028 -0.0357 -0.0870 -0.0802 -0.0352 -0.0559
14 F :dyy 0.0002 0.0028 -0.0357 -0.0870 -0.0802 0.0352 -0.0559
15 F :dzz -0.0037 -0.0007 0.0866 -0.3379 0.3479 -0.0000 -0.6934
16 F :dxx 0.0006 0.0096 -0.2216 -1.9436 0.1240 -0.6194 -2.3733
17 F :dyy 0.0006 0.0096 -0.2216 -1.9436 0.1240 0.6194 -2.3733
18 F :dzz 0.0012 -0.0049 0.9083 -3.0602 3.6612 -0.0000 -6.2504
19 F :fxxz -0.0003 0.0001 0.0067 -0.0080 0.0201 -0.0055 -0.0318
20 F :fyyz -0.0003 0.0001 0.0067 -0.0080 0.0201 0.0055 -0.0318
21 F :fzzz -0.0002 0.0005 -0.0033 0.0117 -0.0128 -0.0000 0.0241
22 F :fxxz 0.0006 0.0035 0.2678 -0.3437 0.7894 0.0757 -1.1745
23 F :fyyz 0.0006 0.0035 0.2678 -0.3437 0.7894 -0.0757 -1.1745
24 F :fzzz 0.0008 0.0049 0.1668 -0.2380 0.4891 -0.0000 -0.8066
25 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 0.0088 -0.0061
26 F :g500 -0.0002 0.0008 -0.0125 -0.0279 -0.0237 0.0000 -0.0121
27 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 -0.0026 -0.0190
28 F :g500 -0.0001 0.0004 -0.0063 -0.0140 -0.0119 -0.0088 -0.0061
29 F :g500 0.0001 0.0001 -0.0077 -0.0239 -0.0094 0.0026 -0.0190
30 F :g500 0.0002 -0.0002 0.0047 -0.0179 0.0200 -0.0000 -0.0355
Orbital 8 9 10 11 12
1 F :s -0.2149 -0.0247 -0.0000 -0.3568 0.0276
2 F :s -1.4009 -0.1783 -0.0000 -0.6629 -0.0791
3 F :s 3.3192 0.6283 0.0000 8.5624 -0.4456
4 F :s -12.2211 50.4629 0.0000 -15.2514 -10.3930
5 F :s -25.0395 -2.7356 -0.0000 -20.4156 8.6935
6 F :pz 0.2786 0.8001 -0.0000 -0.1104 0.3958
7 F :pz -0.3951 5.5055 0.0000 0.2852 -3.1320
8 F :pz 11.0144 -57.4551 -0.0000 2.3897 15.7842
9 F :pz 4.8966 -0.8941 -0.0000 3.4283 -1.5144
10 F :dxx 0.0783 -0.0109 -0.0480 0.1822 -0.0165
11 F :dyy 0.0783 -0.0109 0.0480 0.1822 -0.0165
12 F :dzz 0.0591 0.0356 0.0000 0.1375 -0.0183
13 F :dxx 0.2362 -0.0807 -0.0487 0.6272 0.0083
14 F :dyy 0.2362 -0.0807 0.0487 0.6272 0.0083
15 F :dzz 0.1820 1.3778 0.0000 1.0859 -0.2929
16 F :dxx 2.3800 2.6648 0.6069 3.1750 -1.8975
17 F :dyy 2.3800 2.6648 -0.6069 3.1750 -1.8975
18 F :dzz -0.1914 10.2308 0.0000 2.1167 -2.8054
19 F :fxxz -0.0071 0.0813 0.0213 -0.0000 -0.0421
20 F :fyyz -0.0071 0.0813 -0.0213 -0.0000 -0.0421
21 F :fzzz -0.0057 -0.0506 0.0000 -0.0181 0.0227
22 F :fxxz -0.3541 2.9767 -0.4875 0.3428 -0.5714
23 F :fyyz -0.3541 2.9767 0.4875 0.3428 -0.5714
24 F :fzzz -0.1880 2.1606 0.0000 0.1294 -1.2926
25 F :g500 0.0361 -0.0134 -0.0319 0.0785 -0.0040
26 F :g500 0.0723 -0.0267 0.0000 0.1570 -0.0080
27 F :g500 0.0511 0.0090 0.0145 0.1096 -0.0428
28 F :g500 0.0361 -0.0134 0.0319 0.0785 -0.0040
29 F :g500 0.0511 0.0090 -0.0145 0.1096 -0.0428
30 F :g500 0.0084 0.0675 0.0000 0.0502 -0.0042
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249
2 F :px 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383
3 F :px 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157
4 F :px 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647
5 F :dxz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293
6 F :dxz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838
7 F :dxz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364
8 F :fxxx 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660
9 F :fxyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660
10 F :fxzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372
11 F :fxxx 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618
12 F :fxyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618
13 F :fxzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173
14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152
15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152
16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918
Orbital 8 9 10 11
1 F :px -0.3499 -2.2519 0.0000 3.9020
2 F :px -1.1597 0.0971 0.0000 -1.5855
3 F :px -1.4176 1.7206 -0.0000 -7.5789
4 F :px -0.6888 0.0515 0.0000 -0.9140
5 F :dxz 0.3872 -0.0082 -0.0000 -0.0963
6 F :dxz 0.4010 1.2217 0.0000 2.0166
7 F :dxz 2.5521 1.1553 0.0000 1.2709
8 F :fxxx -0.0210 -0.0404 0.0198 -0.0453
9 F :fxyy -0.0210 -0.0404 -0.0593 -0.0453
10 F :fxzz -0.0411 -0.1938 -0.0000 0.1597
11 F :fxxx -0.2136 -0.2974 -0.0722 0.6743
12 F :fxyy -0.2136 -0.2974 0.2167 0.6743
13 F :fxzz -1.6786 -1.0884 0.0000 0.0823
14 F :g500 0.2242 -0.1676 0.1905 -0.2683
15 F :g500 0.2242 -0.1676 -0.5715 -0.2683
16 F :g500 0.2983 0.3483 -0.0000 -0.0423
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7663 0.4017 0.5340 -0.2977 -0.6269 0.0000 -0.4249
2 F :py 0.0144 -0.6068 0.9672 -2.8119 1.6514 -0.0000 1.9383
3 F :py 0.0430 2.2863 -0.8810 16.2976 -1.8709 0.0000 -14.4157
4 F :py 0.2910 -2.5797 1.8875 -0.1446 1.5602 0.0000 0.2647
5 F :dyz 0.0040 0.0120 -0.0459 -0.0340 -0.0632 -0.0000 0.0293
6 F :dyz 0.0063 -0.0184 -0.0447 -0.1913 0.0603 -0.0000 0.1838
7 F :dyz -0.0108 0.3562 -2.6889 -4.2947 -2.6067 -0.0000 3.4364
8 F :fxxy 0.0005 -0.0106 0.0157 -0.0359 0.0386 -0.0435 0.0660
9 F :fyyy 0.0005 -0.0106 0.0157 -0.0359 0.0386 0.0145 0.0660
10 F :fyzz -0.0001 -0.0090 0.0193 -0.0020 0.0575 -0.0000 0.0372
11 F :fxxy 0.0051 -0.2550 0.3336 -1.2856 0.6510 0.5548 1.4618
12 F :fyyy 0.0051 -0.2550 0.3336 -1.2856 0.6510 -0.1849 1.4618
13 F :fyzz 0.0060 -0.3329 0.7618 -0.6795 1.7029 -0.0000 0.3173
14 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 -0.0099 0.0152
15 F :g500 -0.0001 0.0069 -0.0223 -0.0092 -0.0548 0.0033 0.0152
16 F :g500 0.0000 0.0114 -0.0557 -0.0768 -0.1273 -0.0000 0.0918
Orbital 8 9 10 11
1 F :py -0.3499 -2.2519 0.0000 3.9020
2 F :py -1.1597 0.0971 0.0000 -1.5855
3 F :py -1.4176 1.7206 -0.0000 -7.5789
4 F :py -0.6888 0.0515 0.0000 -0.9140
5 F :dyz 0.3872 -0.0082 -0.0000 -0.0963
6 F :dyz 0.4010 1.2217 0.0000 2.0166
7 F :dyz 2.5521 1.1553 0.0000 1.2709
8 F :fxxy -0.0210 -0.0404 -0.0593 -0.0453
9 F :fyyy -0.0210 -0.0404 0.0198 -0.0453
10 F :fyzz -0.0411 -0.1938 -0.0000 0.1597
11 F :fxxy -0.2136 -0.2974 0.2167 0.6743
12 F :fyyy -0.2136 -0.2974 -0.0722 0.6743
13 F :fyzz -1.6786 -1.0884 0.0000 0.0823
14 F :g500 0.2242 -0.1676 -0.5715 -0.2683
15 F :g500 0.2242 -0.1676 0.1905 -0.2683
16 F :g500 0.2983 0.3483 -0.0000 -0.0423
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0048 0.0960 -0.1716 -0.0000 -0.0255 -0.2842 -0.1503
2 F :dxy 0.0704 0.0975 0.1115 0.0000 -1.6296 3.8474 1.0979
3 F :dxy 1.2388 -1.2138 -0.5644 0.0000 -0.7298 -0.2901 -0.2210
4 F :fxyz 0.0109 -0.0426 -0.0549 -0.0000 -0.2680 -0.3161 0.8544
5 F :fxyz -0.1513 0.9751 1.4453 0.0000 1.2105 0.8197 0.5708
6 F :g500 -0.0176 0.0638 -0.1035 -0.2149 0.2330 -0.4855 -0.1170
7 F :g500 -0.0176 0.0638 -0.1035 0.2149 0.2330 -0.4855 -0.1170
8 F :g500 0.0052 -0.0291 -0.1706 -0.0000 -0.4839 -0.7824 -0.8556
Orbital 8
1 F :dxy -3.7982
2 F :dxy 15.3038
3 F :dxy -0.4801
4 F :fxyz 0.0332
5 F :fxyz -0.0569
6 F :g500 -1.6239
7 F :g500 -1.6239
8 F :g500 -1.6253
Total CPU time used in SIRIUS : 0.71 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Wed Jan 22 20:04:37 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4196
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4072
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -197.7013747116609750
Iter. 1: Coupled cluster CC2 energy : -197.7013360496692087
Iter. 2: Coupled cluster CC2 energy : -197.7031097053374822
Iter. 3: Coupled cluster CC2 energy : -197.7033350005275452
Iter. 4: Coupled cluster CC2 energy : -197.7032810173569430
Iter. 5: Coupled cluster CC2 energy : -197.7032782550318757
Iter. 6: Coupled cluster CC2 energy : -197.7032796579473199
Iter. 7: Coupled cluster CC2 energy : -197.7032796601783673
CC2 energy converged to within 0.10D-07 is -197.703279660178
Final 2-norm of the CC vector function: 5.86329142D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1734811764
Total MP2 energy: -197.7013747117
Total CC2 energy: -197.7032796602
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6657395259 18.1156940236
2 0.7515581350 20.4509371688
3 1.1348433568 30.8806586000
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.037540134258023
@@ 1 2 -196.951721525132797
@@ 1 3 -196.568436303378945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5973 %
Double Excitation Contribution : 2.4027 %
||T1||/||T2|| : 6.3734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.696925 |
| 7 7 | 1 1 | 128 | | -0.696925 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.056253 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.056253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4752 %
Double Excitation Contribution : 3.5248 %
||T1||/||T2|| : 5.2317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.685488 |
| 7 7 | 1 1 | 128 | | 0.685488 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.060385 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.100153 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.060385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0730 %
Double Excitation Contribution : 3.9270 %
||T1||/||T2|| : 4.9462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.954357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.045243 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.070122 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.070122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039634
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6289501382 17.1146038584
2 0.6495030415 17.6738768067
3 1.0656702679 28.9983630998
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.074329522019440
@@ 1 2 -197.053776618719070
@@ 1 3 -196.637609392319661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2121 %
Double Excitation Contribution (+/-): 0.4005 % / 0.3875 %
||T1||/||T2|| : 11.2211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.696798 |
| 7 7 | 1 1 | 128 | | 0.696798 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.040308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.2530 % / 0.6478 %
||T1||/||T2|| : 10.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.701013 |
| 7 7 | 1 1 | 128 | | -0.701013 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.046093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.3889 % / 0.7812 %
||T1||/||T2|| : 9.1906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.929500 |
| 5 5 | 1 1 | 85 | | -0.299733 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.023504 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.032195 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.023504 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.032195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021634
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3803706285 10.3504113133
2 0.9939489953 27.0467279961
3 1.1314948752 30.7895417820
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.322909031716307
@@ 2 2 -196.709330664882742
@@ 2 3 -196.571784784928440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2175 %
Double Excitation Contribution : 3.7825 %
||T1||/||T2|| : 5.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.977531 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.041081 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.081736 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.040792 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.097337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4549 %
Double Excitation Contribution : 3.5451 %
||T1||/||T2|| : 5.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.972935 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.090270 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.070513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0292 %
Double Excitation Contribution : 3.9708 %
||T1||/||T2|| : 4.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.972281 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.071908 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.068070 |
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.058838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039854
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683077482 10.0221636427
2 0.9717817168 26.4435256647
3 1.1216682501 30.5221457093
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.334971912019228
@@ 2 2 -196.731497943354185
@@ 2 3 -196.581611410089693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7402 %
Double Excitation Contribution (+/-): 0.4034 % / 0.8564 %
||T1||/||T2|| : 8.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.987601 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.035543 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.040736 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.043153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9027 %
Double Excitation Contribution (+/-): 0.3509 % / 0.7464 %
||T1||/||T2|| : 9.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.971111 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.034592 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.027295 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.034427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6532 %
Double Excitation Contribution (+/-): 0.4168 % / 0.9300 %
||T1||/||T2|| : 8.5587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.972220 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | 0.026661 |
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | -0.036409 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | 0.028685 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | -0.033678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023210
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3803706285 10.3504113133
2 0.9939489953 27.0467279961
3 1.1314948752 30.7895417820
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.322909031716222
@@ 3 2 -196.709330664882714
@@ 3 3 -196.571784784928440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2175 %
Double Excitation Contribution : 3.7825 %
||T1||/||T2|| : 5.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.977531 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.040792 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.081736 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.041081 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.097337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4549 %
Double Excitation Contribution : 3.5451 %
||T1||/||T2|| : 5.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.972935 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.090270 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.070513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0292 %
Double Excitation Contribution : 3.9708 %
||T1||/||T2|| : 4.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.972281 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.068070 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.071908 |
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.058838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039854
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683077482 10.0221636427
2 0.9717817168 26.4435256647
3 1.1216682501 30.5221457093
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.334971912019199
@@ 3 2 -196.731497943354071
@@ 3 3 -196.581611410089664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7402 %
Double Excitation Contribution (+/-): 0.4034 % / 0.8564 %
||T1||/||T2|| : 8.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.987601 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.040736 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.043153 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.035543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9027 %
Double Excitation Contribution (+/-): 0.3509 % / 0.7464 %
||T1||/||T2|| : 9.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.971111 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.034592 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.034427 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.027295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6532 %
Double Excitation Contribution (+/-): 0.4168 % / 0.9300 %
||T1||/||T2|| : 8.5587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.972220 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | 0.028685 |
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | -0.033678 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | 0.026661 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | -0.036409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023210
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6643509465 18.0779088549
2 0.6657394676 18.1156924364
3 1.3083376890 35.6016795317
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.038928713700244
@@ 4 2 -197.037540192584913
@@ 4 3 -196.394941971181595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1513 %
Double Excitation Contribution : 2.8487 %
||T1||/||T2|| : 5.8399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.694953 |
| 7 6 | 1 1 | 55 | | 0.694953 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051117 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051117 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051117 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197131
Printed all double excitations greater than 0.033756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8767 %
Double Excitation Contribution : 3.1233 %
||T1||/||T2|| : 5.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.694347 |
| 7 6 | 1 1 | 55 | | 0.694347 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.058370 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053719 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.058370 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7032 %
Double Excitation Contribution : 6.2968 %
||T1||/||T2|| : 3.8576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682535 |
| 3 2 | 1 1 | 17 | | 0.682535 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | 0.060509 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | 0.055586 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | 0.055586 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | 0.060509 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.064200 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.051145 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.051145 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.064200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193601
Printed all double excitations greater than 0.050187
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6495027532 17.6738689638
2 0.6643587069 18.0781200271
3 1.3012146346 35.4078513608
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.053776906940612
@@ 4 2 -197.038920953262220
@@ 4 3 -196.402065025612615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.2529 % / 0.6478 %
||T1||/||T2|| : 10.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.701013 |
| 7 6 | 1 1 | 55 | | 0.701013 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.024216 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021884 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024216 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0003 %
Double Excitation Contribution (+/-): 0.2629 % / 0.7368 %
||T1||/||T2|| : 9.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.701598 |
| 7 6 | 1 1 | 55 | | -0.701598 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.028156 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023453 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028156 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0359 %
Double Excitation Contribution (+/-): 0.5390 % / 1.4251 %
||T1||/||T2|| : 7.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696532 |
| 3 2 | 1 1 | 17 | | 0.696532 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | -0.030749 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | -0.028239 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | -0.028239 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | -0.030749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028029
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4109939225 11.1837135330
2 0.4307667391 11.7217592437
3 1.0839394666 29.4954932860
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.292285737684068
@@ 5 2 -197.272512921036594
@@ 5 3 -196.619340193579404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8954 %
Double Excitation Contribution : 3.1046 %
||T1||/||T2|| : 5.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.694559 |
| 3 7 | 1 1 | 129 | | -0.694559 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.043214 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.063081 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.043214 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.063081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5822 %
Double Excitation Contribution : 3.4178 %
||T1||/||T2|| : 5.3159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.693884 |
| 3 7 | 1 1 | 129 | | 0.693884 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.051356 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.064292 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051356 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.064292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4717 %
Double Excitation Contribution : 4.5283 %
||T1||/||T2|| : 4.5917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.956010 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.049816 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.081183 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.081183 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042559
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3839255490 10.4471456221
2 0.4022202183 10.9449688969
3 1.0569729269 28.7616964132
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.319354111169332
@@ 5 2 -197.301059441889436
@@ 5 3 -196.646306733287531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0626 %
Double Excitation Contribution (+/-): 0.3209 % / 0.6165 %
||T1||/||T2|| : 10.2802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.699477 |
| 3 7 | 1 1 | 129 | | 0.699477 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.021652 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021190 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024869 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.021190 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024869 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9836 %
Double Excitation Contribution (+/-): 0.3062 % / 0.7101 %
||T1||/||T2|| : 9.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.701353 |
| 3 7 | 1 1 | 129 | | 0.701353 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.025213 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025351 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.025213 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.025351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5845 %
Double Excitation Contribution (+/-): 0.4910 % / 0.9244 %
||T1||/||T2|| : 8.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | -0.281974 |
| 5 1 | 1 2 | 29 | | 0.935219 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.032300 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.038447 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.032300 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.038447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023795
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3839486399 10.4477739561
2 0.5274362866 14.3522714396
3 1.0915984632 29.7039051854
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.319331020318202
@@ 6 2 -197.175843373626833
@@ 6 3 -196.611681196968988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9589 %
Double Excitation Contribution : 3.0411 %
||T1||/||T2|| : 5.6465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.963300 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.076546 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.062594 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5404 %
Double Excitation Contribution : 3.4596 %
||T1||/||T2|| : 5.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.960802 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.084622 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.072001 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8810 %
Double Excitation Contribution : 2.1190 %
||T1||/||T2|| : 6.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.698979 |
| 4 7 | 1 1 | 109 | | 0.698974 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.030088 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.030090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029113
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3678784400 10.0104815743
2 0.5246341769 14.2760221580
3 1.0720592703 29.1722166989
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.335401220145059
@@ 6 2 -197.178645483252922
@@ 6 3 -196.631220389918070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0177 %
Double Excitation Contribution (+/-): 0.3096 % / 0.6727 %
||T1||/||T2|| : 10.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.976682 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033947 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.026764 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.031283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8307 %
Double Excitation Contribution (+/-): 0.3653 % / 0.8041 %
||T1||/||T2|| : 9.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.976286 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.039901 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.032482 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.036388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3416 %
Double Excitation Contribution (+/-): 0.2056 % / 0.4527 %
||T1||/||T2|| : 12.2838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.700797 |
| 4 7 | 1 1 | 109 | | -0.700797 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 1 1 | 4 3 | (-) 290 | 0.004111 |
| 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003773 |
| 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | -0.005820 |
| 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.005820 |
| 6 2 2 1 | 12 4 1 1 | 68 4 | (-) 497 | 0.003979 |
| 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | 0.003773 |
| 1 2 5 1 | 7 4 1 1 | 93 4 | (-) 522 | 0.003979 |
| 1 2 5 1 | 22 9 1 2 | 108 24 | (-) 3397 | 0.003292 |
| 2 2 6 1 | 9 2 1 1 | 122 2 | (-) 265 | 0.004111 |
| 3 2 7 1 | 5 9 1 2 | 133 24 | (-) 3422 | 0.003292 |
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004305 |
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007410 |
| 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | -0.003419 |
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | -0.005902 |
| 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003386 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.005100 |
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005870 |
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.004272 |
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | -0.007378 |
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005681 |
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004280 |
| 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003621 |
| 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | 0.003621 |
| 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | -0.003683 |
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | -0.005585 |
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | 0.005210 |
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | 0.005681 |
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004713 |
| 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | -0.004313 |
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | -0.004096 |
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | 0.004743 |
| 5 5 1 6 | 9 14 1 1 | 9 94 | (-) 13308 | 0.003679 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | -0.004276 |
| 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | -0.004306 |
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | 0.003850 |
| 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | -0.004297 |
| 5 5 1 6 | 17 16 2 1 | 45 96 | (-) 13630 | -0.003514 |
| 5 5 1 6 | 9 25 1 1 | 9 105 | (+) 14881 | 0.004035 |
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.004643 |
| 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | 0.004262 |
| 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | -0.004281 |
| 5 5 1 6 | 16 28 2 1 | 44 108 | (+) 15345 | -0.003294 |
| 5 5 1 6 | 16 28 2 1 | 44 108 | (-) 15345 | -0.003527 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.003351 |
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.004264 |
| 6 5 2 6 | 2 26 1 1 | 58 106 | (-) 15073 | -0.003634 |
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | -0.003850 |
| 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.004310 |
| 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.003284 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | 0.005231 |
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | 0.004590 |
| 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003720 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007581 |
| 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003698 |
| 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | 0.004045 |
| 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.004238 |
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004662 |
| 2 5 6 6 | 12 25 1 1 | 125 105 | (+) 14997 | 0.003871 |
| 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | 0.004098 |
| 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | 0.006187 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.004183 |
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | -0.007714 |
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.007271 |
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | -0.006312 |
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.006716 |
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | 0.004856 |
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004781 |
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | 0.003668 |
| 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003427 |
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015162 |
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005361 |
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | -0.003817 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | 0.006071 |
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | -0.008978 |
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.005105 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.010214 |
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011854 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004383 |
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004806 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | 0.004084 |
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | -0.004491 |
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | 0.011930 |
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.004821 |
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004520 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.006071 |
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.008978 |
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | -0.004460 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | 0.003427 |
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.005105 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.015086 |
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.005345 |
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003788 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.003989 |
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.006709 |
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.006787 |
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.007317 |
| 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | -0.005251 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | -0.003268 |
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.007200 |
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | 0.004856 |
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.004781 |
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003668 |
| 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.006187 |
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | 0.010214 |
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.004383 |
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.004084 |
| 1 7 7 6 | 19 5 1 1 | 108 59 | (+) 39896 | -0.003484 |
| 1 7 7 6 | 20 5 1 1 | 109 59 | (+) 39897 | -0.003851 |
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.007596 |
| 1 7 7 6 | 23 5 1 1 | 112 59 | (+) 39900 | 0.003295 |
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | 0.004460 |
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | 0.005100 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | 0.005976 |
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | -0.005210 |
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004096 |
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004713 |
| 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.004313 |
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004280 |
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004743 |
| 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | -0.003683 |
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.005585 |
| 8 7 1 5 | 5 11 1 1 | 5 76 | (+) 49109 | -0.003438 |
| 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | -0.004276 |
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003850 |
| 6 7 3 5 | 4 14 1 1 | 35 79 | (+) 49391 | 0.003302 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.003542 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.004292 |
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.004490 |
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004662 |
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003246
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3839487356 10.4477765605
2 0.5274364891 14.3522769525
3 1.0915983428 29.7039019080
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.319330924610341
@@ 7 2 -197.175843171033250
@@ 7 3 -196.611681317412263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9589 %
Double Excitation Contribution : 3.0411 %
||T1||/||T2|| : 5.6465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.963300 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037969 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.076545 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.062594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5404 %
Double Excitation Contribution : 3.4596 %
||T1||/||T2|| : 5.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.960802 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.071999 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.084620 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8811 %
Double Excitation Contribution : 2.1189 %
||T1||/||T2|| : 6.7967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | -0.698977 |
| 4 6 | 1 1 | 82 | | -0.698976 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.030087 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.030089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029113
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3678782251 10.0104757245
2 0.5246338758 14.2760139633
3 1.0720595662 29.1722247526
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.335401435122407
@@ 7 2 -197.178645784402022
@@ 7 3 -196.631220093949509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0177 %
Double Excitation Contribution (+/-): 0.3096 % / 0.6727 %
||T1||/||T2|| : 10.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.976682 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.026764 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033947 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.031283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8307 %
Double Excitation Contribution (+/-): 0.3653 % / 0.8041 %
||T1||/||T2|| : 9.1934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.976285 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.032483 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.036389 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.039902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3416 %
Double Excitation Contribution (+/-): 0.2056 % / 0.4527 %
||T1||/||T2|| : 12.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.700824 |
| 4 6 | 1 1 | 82 | | -0.700769 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003773 |
| 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | -0.003773 |
| 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | -0.005820 |
| 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.005820 |
| 6 3 2 1 | 10 4 1 1 | 66 4 | (-) 495 | 0.003979 |
| 7 3 3 1 | 5 4 1 1 | 76 4 | (-) 505 | -0.003979 |
| 1 3 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.003292 |
| 2 3 6 1 | 7 2 1 1 | 120 2 | (-) 263 | 0.004110 |
| 2 3 6 1 | 3 9 1 2 | 116 24 | (-) 3405 | -0.003293 |
| 3 3 7 1 | 2 2 1 1 | 130 2 | (-) 273 | -0.004111 |
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004272 |
| 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | 0.003386 |
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007378 |
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.005870 |
| 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003419 |
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | 0.004305 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.005100 |
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005902 |
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.007410 |
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005681 |
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | 0.004713 |
| 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.004313 |
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004097 |
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004744 |
| 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003621 |
| 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | -0.003622 |
| 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003683 |
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.005210 |
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.005585 |
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.005681 |
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004280 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.003357 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004294 |
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.004264 |
| 5 5 1 7 | 6 6 1 1 | 6 94 | (-) 13305 | -0.003634 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | -0.004276 |
| 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | -0.004262 |
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003850 |
| 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | -0.004310 |
| 5 5 1 7 | 28 8 1 1 | 28 96 | (+) 13613 | 0.003295 |
| 5 5 1 7 | 28 8 1 1 | 28 96 | (-) 13613 | 0.003527 |
| 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | -0.004306 |
| 5 5 1 7 | 13 18 2 1 | 41 106 | (-) 15056 | -0.003679 |
| 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.004238 |
| 5 5 1 7 | 14 20 2 1 | 42 108 | (-) 15343 | -0.003514 |
| 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.004297 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | -0.007581 |
| 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | -0.003698 |
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003850 |
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | 0.004642 |
| 1 5 5 7 | 23 5 1 1 | 109 93 | (+) 13265 | -0.003871 |
| 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | -0.004098 |
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.004662 |
| 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003719 |
| 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | -0.003284 |
| 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.004281 |
| 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | 0.004045 |
| 3 5 7 7 | 8 4 1 1 | 136 92 | (+) 13149 | -0.004035 |
| 3 5 7 7 | 4 6 1 1 | 132 94 | (+) 13431 | -0.003302 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | -0.005231 |
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | -0.004590 |
| 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | 0.006187 |
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004459 |
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.010215 |
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | -0.004383 |
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.004084 |
| 5 6 2 7 | 11 10 1 1 | 41 79 | (+) 25677 | -0.003483 |
| 5 6 2 7 | 12 10 1 1 | 42 79 | (+) 25678 | -0.003851 |
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007596 |
| 5 6 2 7 | 15 10 1 1 | 45 79 | (+) 25681 | 0.003295 |
| 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.006187 |
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015086 |
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005345 |
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003788 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.010214 |
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.011929 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004383 |
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004820 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.004084 |
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004520 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.006071 |
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.008977 |
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004459 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003427 |
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.005105 |
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.007316 |
| 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | -0.005250 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | -0.003268 |
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.007200 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.006071 |
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.008978 |
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | 0.005105 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | 0.003989 |
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.006709 |
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.006786 |
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | 0.004855 |
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004781 |
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003668 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004182 |
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.006312 |
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | 0.006716 |
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.007714 |
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | 0.007271 |
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.004856 |
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | 0.004781 |
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003668 |
| 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | 0.003428 |
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.011854 |
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | -0.004806 |
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004492 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.015163 |
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | -0.005361 |
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003817 |
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005100 |
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004712 |
| 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | -0.004313 |
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004280 |
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004743 |
| 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | -0.003683 |
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | 0.004096 |
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.005585 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005976 |
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.005210 |
| 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | 0.004276 |
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003850 |
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | 0.004662 |
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003850 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.003540 |
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.004493 |
| 3 5 6 6 | 3 16 1 1 | 57 96 | (+) 50841 | 0.003438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003246
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4109942426 11.1837222432
2 0.4159351356 11.3181707803
3 1.5260372512 41.5255859620
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.292285417586925
@@ 8 2 -197.287344524610916
@@ 8 3 -196.177242408947336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8954 %
Double Excitation Contribution : 3.1046 %
||T1||/||T2|| : 5.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.694555 |
| 3 6 | 1 1 | 55 | | 0.694562 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.055134 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.051164 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055133 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.051163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9853 %
Double Excitation Contribution : 3.0147 %
||T1||/||T2|| : 5.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.694807 |
| 3 6 | 1 1 | 55 | | -0.694804 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055242 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048762 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055242 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.048763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196962
Printed all double excitations greater than 0.034726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3083 %
Double Excitation Contribution : 99.6917 %
||T1||/||T2|| : 0.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 71 | | -0.025675 |
| 2 7 | 3 1 | 72 | | -0.028838 |
| 3 6 | 2 1 | 56 | | -0.025679 |
| 3 6 | 3 1 | 57 | | -0.028835 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.705986 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.705989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.011106
Printed all double excitations greater than 0.199691
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4022202183 10.9449688969
2 0.4173924902 11.3578274161
3 1.5264770224 41.5375527448
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.301059441889464
@@ 8 2 -197.285887170017588
@@ 8 3 -196.176802637756850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9836 %
Double Excitation Contribution (+/-): 0.3062 % / 0.7101 %
||T1||/||T2|| : 9.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.701353 |
| 3 6 | 1 1 | 55 | | 0.701353 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026282 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.024282 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026282 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9176 %
Double Excitation Contribution (+/-): 0.3241 % / 0.7583 %
||T1||/||T2|| : 9.5598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.701741 |
| 3 6 | 1 1 | 55 | | -0.701741 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026673 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025917 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026673 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.025917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0446 %
Double Excitation Contribution (+/-): 99.9551 % / 0.0003 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 71 | | -0.012257 |
| 2 7 | 3 1 | 72 | | 0.005820 |
| 3 6 | 2 1 | 56 | | 0.012257 |
| 3 6 | 3 1 | 57 | | -0.005820 |
| 6 3 | 1 1 | 32 | | -0.005316 |
| 7 2 | 1 1 | 17 | | 0.005316 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.999775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004223
Printed all double excitations greater than 0.199955
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -197.7032796601783673
Iter. 1: Coupled cluster CCSD energy : -197.6982277225225459
Iter. 2: Coupled cluster CCSD energy : -197.7023353844771520
Iter. 3: Coupled cluster CCSD energy : -197.7029985792887032
Iter. 4: Coupled cluster CCSD energy : -197.7029539381822190
Iter. 5: Coupled cluster CCSD energy : -197.7029613035929856
Iter. 6: Coupled cluster CCSD energy : -197.7029605454468708
Iter. 7: Coupled cluster CCSD energy : -197.7029602650821687
Iter. 8: Coupled cluster CCSD energy : -197.7029602167177416
Iter. 9: Coupled cluster CCSD energy : -197.7029602008506117
Iter. 10: Coupled cluster CCSD energy : -197.7029601978198912
CCSD energy converged to within 0.10D-07 is -197.702960197820
Final 2-norm of the CC vector function: 1.74646437D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1734811764
Total RSTAR energy: -197.7032796602
Total CCSD energy: -197.7029601978
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6684455924 18.1893298386
2 0.7668043612 20.8658080874
3 1.1222229309 30.5372393408
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.034514605407111
@@ 1 2 -196.936155836588171
@@ 1 3 -196.580737266961023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5323 %
Double Excitation Contribution : 2.4677 %
||T1||/||T2|| : 6.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.696421 |
| 7 7 | 1 1 | 128 | | -0.696421 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.057157 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.057157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197517
Printed all double excitations greater than 0.031418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9967 %
Double Excitation Contribution : 3.0033 %
||T1||/||T2|| : 5.6830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.685309 |
| 7 7 | 1 1 | 128 | | 0.685309 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.055784 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.082967 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.055784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7737 %
Double Excitation Contribution : 67.2263 %
||T1||/||T2|| : 0.6982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.546990 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.220499 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.220496 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.433923 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.185377 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.433917 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.185374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9175
Printed all single excitations greater than 0.114497
Printed all double excitations greater than 0.163983
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6307275004 17.1629683465
2 0.6521152581 17.7449588385
3 1.0693738425 29.0991424920
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.072232697370168
@@ 1 2 -197.050844939676267
@@ 1 3 -196.633586355332625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2846 %
Double Excitation Contribution (+/-): 0.3593 % / 0.3561 %
||T1||/||T2|| : 11.7803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.696461 |
| 7 7 | 1 1 | 128 | | 0.696461 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.037719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1631 %
Double Excitation Contribution (+/-): 0.1939 % / 0.6430 %
||T1||/||T2|| : 10.8853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.700900 |
| 7 7 | 1 1 | 128 | | -0.700900 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.044892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8647 %
Double Excitation Contribution (+/-): 0.3143 % / 0.8211 %
||T1||/||T2|| : 9.3316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.922244 |
| 5 5 | 1 1 | 85 | | -0.316280 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029375 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021310
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3912679948 10.6469437343
2 1.0002848530 27.2191354540
3 1.1370040379 30.9394537225
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.311692203066002
@@ 2 2 -196.702675344834660
@@ 2 3 -196.565956159959143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6538 %
Double Excitation Contribution : 3.3462 %
||T1||/||T2|| : 5.3745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.979163 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037599 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.069546 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.041751 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.090098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2059 %
Double Excitation Contribution : 3.7941 %
||T1||/||T2|| : 5.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.969448 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.086759 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.060563 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8928 %
Double Excitation Contribution : 7.1072 %
||T1||/||T2|| : 3.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.954159 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.064162 |
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.058441 |
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.054144 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.125239 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.105533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.192762
Printed all double excitations greater than 0.053319
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3781468748 10.2898998968
2 0.9776619512 26.6035349803
3 1.1086944518 30.1691106982
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.324813323061903
@@ 2 2 -196.725298246667847
@@ 2 3 -196.594265746063570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9665 %
Double Excitation Contribution (+/-): 0.2832 % / 0.7503 %
||T1||/||T2|| : 9.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.987892 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.028401 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.035606 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.039948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9879 %
Double Excitation Contribution (+/-): 0.2673 % / 0.7448 %
||T1||/||T2|| : 9.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.968313 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.032854 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.021232 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.030967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5159 %
Double Excitation Contribution (+/-): 53.1977 % / 43.2864 %
||T1||/||T2|| : 0.1909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.072934 |
| 2 1 | 1 2 | 16 | | -0.169614 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.475887 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.689638 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.214519 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.326688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.037502
Printed all double excitations greater than 0.196453
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3912679948 10.6469437343
2 1.0002848530 27.2191354540
3 1.1370040379 30.9394537225
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.311692203066002
@@ 3 2 -196.702675344834688
@@ 3 3 -196.565956159959029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6538 %
Double Excitation Contribution : 3.3462 %
||T1||/||T2|| : 5.3745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.979163 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.041751 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.069546 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037599 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.090098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2059 %
Double Excitation Contribution : 3.7941 %
||T1||/||T2|| : 5.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.969448 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.086759 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.060563 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8928 %
Double Excitation Contribution : 7.1072 %
||T1||/||T2|| : 3.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.954159 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.058441 |
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.064162 |
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.054144 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.125239 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.105533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.192762
Printed all double excitations greater than 0.053319
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3781468748 10.2898998968
2 0.9776619512 26.6035349803
3 1.1086944518 30.1691106982
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.324813323061875
@@ 3 2 -196.725298246667876
@@ 3 3 -196.594265746063627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9665 %
Double Excitation Contribution (+/-): 0.2832 % / 0.7503 %
||T1||/||T2|| : 9.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.987892 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.035606 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.039948 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.028401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9879 %
Double Excitation Contribution (+/-): 0.2673 % / 0.7448 %
||T1||/||T2|| : 9.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.968313 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.032854 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.030967 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.021232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5159 %
Double Excitation Contribution (+/-): 53.1977 % / 43.2864 %
||T1||/||T2|| : 0.1909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.072934 |
| 3 1 | 1 2 | 16 | | -0.169614 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.214519 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.475887 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.689638 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.326688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.037502
Printed all double excitations greater than 0.196453
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6673568828 18.1597045442
2 0.6684459994 18.1893409133
3 1.1095043184 30.1911482909
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.035603314977351
@@ 4 2 -197.034514198417924
@@ 4 3 -196.593455879408651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1243 %
Double Excitation Contribution : 2.8757 %
||T1||/||T2|| : 5.8115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.694565 |
| 7 6 | 1 1 | 55 | | 0.694565 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.051317 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051317 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.051317 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.051317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7892 %
Double Excitation Contribution : 3.2108 %
||T1||/||T2|| : 5.4904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.693762 |
| 7 6 | 1 1 | 55 | | 0.693762 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.060669 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053210 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060669 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2484 %
Double Excitation Contribution : 99.7516 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.034969 |
| 3 2 | 1 1 | 17 | | 0.034969 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.816423 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.319247 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.319247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.009967
Printed all double excitations greater than 0.199751
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6521164080 17.7449901273
2 0.6670742302 18.1520131747
3 1.2002769799 32.6611980572
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.050843789835795
@@ 4 2 -197.035885967613979
@@ 4 3 -196.502683217964261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1631 %
Double Excitation Contribution (+/-): 0.1939 % / 0.6429 %
||T1||/||T2|| : 10.8855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.700900 |
| 7 6 | 1 1 | 55 | | 0.700900 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.024531 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.020364 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024531 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.020364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0601 %
Double Excitation Contribution (+/-): 0.1989 % / 0.7409 %
||T1||/||T2|| : 10.2663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.701501 |
| 7 6 | 1 1 | 55 | | -0.701501 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029225 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021098 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029225 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7712 %
Double Excitation Contribution (+/-): 0.0257 % / 99.2031 %
||T1||/||T2|| : 0.0882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.061614 |
| 3 2 | 1 1 | 17 | | -0.061614 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.429355 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.527723 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.527723 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.429355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.017564
Printed all double excitations greater than 0.199227
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160541891 11.3214103917
2 0.4376015964 11.9077451702
3 1.0960515365 29.8250794735
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.286906008721331
@@ 5 2 -197.265358601433405
@@ 5 3 -196.606908661322791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9609 %
Double Excitation Contribution : 3.0391 %
||T1||/||T2|| : 5.6484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.694607 |
| 3 7 | 1 1 | 129 | | -0.694607 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.037944 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.064501 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.037944 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.064501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7563 %
Double Excitation Contribution : 3.2437 %
||T1||/||T2|| : 5.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.694388 |
| 3 7 | 1 1 | 129 | | 0.694388 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.046434 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.063708 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046434 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.063708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196730
Printed all double excitations greater than 0.036021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1738 %
Double Excitation Contribution : 5.8262 %
||T1||/||T2|| : 4.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.941969 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.067815 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.067815 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.051236 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.090211 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.090211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194086
Printed all double excitations greater than 0.048275
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3877040561 10.5499640303
2 0.4070395003 11.0761082317
3 1.0657823960 29.0014142616
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.315256141719630
@@ 5 2 -197.295920697503817
@@ 5 3 -196.637177801825374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1599 %
Double Excitation Contribution (+/-): 0.2550 % / 0.5850 %
||T1||/||T2|| : 10.8646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.699464 |
| 3 7 | 1 1 | 129 | | 0.699464 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.019659 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.019247 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024787 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.019247 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024787 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.019659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0911 %
Double Excitation Contribution (+/-): 0.2245 % / 0.6843 %
||T1||/||T2|| : 10.4417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.701510 |
| 3 7 | 1 1 | 129 | | 0.701510 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024356 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.024896 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024356 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.024896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.3492 % / 0.9694 %
||T1||/||T2|| : 8.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | -0.310353 |
| 5 1 | 1 2 | 29 | | 0.923981 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.025981 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.033147 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.025981 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.033147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3886293251 10.5751418817
2 0.5346050166 14.5473425068
3 1.0880452430 29.6072171439
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.314330872678482
@@ 6 2 -197.168355181237104
@@ 6 3 -196.614914954862172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9859 %
Double Excitation Contribution : 3.0141 %
||T1||/||T2|| : 5.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.961607 |
| 1 6 | 2 1 | 83 | | 0.198310 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.076920 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.057020 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7578 %
Double Excitation Contribution : 3.2422 %
||T1||/||T2|| : 5.4629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | -0.197390 |
| 1 6 | 2 1 | 83 | | 0.959669 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.082275 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.063791 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2397 %
Double Excitation Contribution : 2.7603 %
||T1||/||T2|| : 5.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.696639 |
| 4 7 | 1 1 | 109 | | 0.696637 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.037325 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.037325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033229
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3719902004 10.1223682653
2 0.5312486071 14.4560099588
3 1.0694787763 29.1019978874
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.330969997423693
@@ 6 2 -197.171711590720349
@@ 6 3 -196.633481421480440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1001 %
Double Excitation Contribution (+/-): 0.2405 % / 0.6594 %
||T1||/||T2|| : 10.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.975834 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.034644 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.022828 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9853 %
Double Excitation Contribution (+/-): 0.2666 % / 0.7481 %
||T1||/||T2|| : 9.8767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.975450 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.038292 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026393 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.032762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2305 %
Double Excitation Contribution (+/-): 0.1965 % / 0.5730 %
||T1||/||T2|| : 11.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | -0.700323 |
| 4 7 | 1 1 | 109 | | -0.700323 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.017701 |
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | 0.017670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017544
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3886293252 10.5751418823
2 0.5346050166 14.5473425081
3 1.0880452429 29.6072171435
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.314330872656569
@@ 7 2 -197.168355181187991
@@ 7 3 -196.614914954877861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9859 %
Double Excitation Contribution : 3.0141 %
||T1||/||T2|| : 5.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.961607 |
| 1 7 | 2 1 | 91 | | 0.198310 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039275 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.076920 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7578 %
Double Excitation Contribution : 3.2422 %
||T1||/||T2|| : 5.4629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | -0.197390 |
| 1 7 | 2 1 | 91 | | 0.959669 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.063791 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.082275 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2397 %
Double Excitation Contribution : 2.7603 %
||T1||/||T2|| : 5.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | -0.696639 |
| 4 6 | 1 1 | 82 | | -0.696637 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.037325 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.037325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197220
Printed all double excitations greater than 0.033229
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3719902005 10.1223682690
2 0.5312486056 14.4560099168
3 1.0694787759 29.1019978765
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.330969997289941
@@ 7 2 -197.171711592264586
@@ 7 3 -196.633481421881811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1001 %
Double Excitation Contribution (+/-): 0.2405 % / 0.6594 %
||T1||/||T2|| : 10.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.975834 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.022828 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.034644 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9853 %
Double Excitation Contribution (+/-): 0.2666 % / 0.7481 %
||T1||/||T2|| : 9.8767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.975450 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026393 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.032762 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.038292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2305 %
Double Excitation Contribution (+/-): 0.1965 % / 0.5730 %
||T1||/||T2|| : 11.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.700349 |
| 4 6 | 1 1 | 82 | | -0.700297 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.017670 |
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.017702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017544
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160544040 11.3214162392
2 0.4212081159 11.4616558729
3 1.1893459766 32.3637503265
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.286905793831778
@@ 8 2 -197.281752081964925
@@ 8 3 -196.513614221268114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9609 %
Double Excitation Contribution : 3.0391 %
||T1||/||T2|| : 5.6484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.694607 |
| 3 6 | 1 1 | 55 | | 0.694607 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.055266 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.047178 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055266 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.047178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0898 %
Double Excitation Contribution : 2.9102 %
||T1||/||T2|| : 5.7760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.694985 |
| 3 6 | 1 1 | 55 | | -0.694985 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055207 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.044823 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.055207 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.044823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.034118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0128 %
Double Excitation Contribution : 99.9872 %
||T1||/||T2|| : 0.0113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 71 | | -0.004515 |
| 2 7 | 3 1 | 72 | | -0.005633 |
| 3 6 | 2 1 | 56 | | -0.004515 |
| 3 6 | 3 1 | 57 | | -0.005633 |
| 6 3 | 1 1 | 32 | | 0.002650 |
| 7 2 | 1 1 | 17 | | 0.002650 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.607414 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.288941 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.607419 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.288942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.002265
Printed all double excitations greater than 0.199987
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4070395003 11.0761082317
2 0.4227820533 11.5044848886
3 1.1421874183 31.0805006802
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.295920697503789
@@ 8 2 -197.280178144551911
@@ 8 3 -196.560772779481738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0911 %
Double Excitation Contribution (+/-): 0.2245 % / 0.6843 %
||T1||/||T2|| : 10.4417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.701510 |
| 3 6 | 1 1 | 55 | | 0.701510 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.026275 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.022977 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026275 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0373 %
Double Excitation Contribution (+/-): 0.2390 % / 0.7237 %
||T1||/||T2|| : 10.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.701972 |
| 3 6 | 1 1 | 55 | | -0.701972 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026229 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023958 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026229 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.023958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0137 %
Double Excitation Contribution (+/-): 82.6007 % / 17.3855 %
||T1||/||T2|| : 0.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.002910 |
| 2 7 | 2 1 | 71 | | 0.002732 |
| 2 7 | 3 1 | 72 | | 0.006617 |
| 3 6 | 1 1 | 55 | | -0.002910 |
| 3 6 | 2 1 | 56 | | -0.002732 |
| 3 6 | 3 1 | 57 | | -0.006617 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.871068 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.256987 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.256987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.002343
Printed all double excitations greater than 0.199986
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -197.7029601978198912
Iter. 1: Coupled cluster CC3 energy : -197.7150093269312379
Iter. 2: Coupled cluster CC3 energy : -197.7147497769940401
Iter. 3: Coupled cluster CC3 energy : -197.7148571719500580
Iter. 4: Coupled cluster CC3 energy : -197.7148897145231388
Iter. 5: Coupled cluster CC3 energy : -197.7148837873392893
Iter. 6: Coupled cluster CC3 energy : -197.7148836880042779
Iter. 7: Coupled cluster CC3 energy : -197.7148838201542560
Iter. 8: Coupled cluster CC3 energy : -197.7148838039955479
Iter. 9: Coupled cluster CC3 energy : -197.7148838041776742
CC3 energy converged to within 0.10D-07 is -197.714883804178
Final 2-norm of the CC vector function: 9.13996019D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.1734811764
Total RSTAR energy: -197.7029601978
Total CC3 energy: -197.7148838042
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.122223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6700636268 18.2333587945
2 0.7668983753 20.8683663396
3 0.8463033092 23.0290845044
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.044820177359270
@@ 1 2 -196.947985428902655
@@ 1 3 -196.868580494993807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7794 %
Double Excitation Contribution : 3.2206 %
||T1||/||T2|| : 5.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.693681 |
| 7 7 | 1 1 | 128 | | -0.693681 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070555 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.070555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4926 %
Double Excitation Contribution : 4.5074 %
||T1||/||T2|| : 4.6028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.680030 |
| 7 7 | 1 1 | 128 | | 0.680030 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072330 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.115016 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.072330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0785 %
Double Excitation Contribution : 99.9215 %
||T1||/||T2|| : 0.0280
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 | 55 | | 0.018381 |
| 3 3 | 1 1 | 70 | | -0.018381 |
| 6 6 | 1 1 | 113 | | 0.006996 |
| 7 7 | 1 1 | 128 | | -0.006996 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.237314 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.237314 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.573999 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.208388 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.573999 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.208388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.005604
Printed all double excitations greater than 0.199921
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= 0.846303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669755 18.224955
2 0.766140 20.847728
3 0.867774 23.613328
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= 0.867774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669775 18.225500
2 0.766193 20.849178
3 0.866261 23.572169
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= 0.866261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669772 18.225412
2 0.766187 20.848997
3 0.866363 23.574934
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= 0.866363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669772 18.225418
2 0.766187 20.849009
3 0.866356 23.574749
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.848527706444031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8482 %
Double Excitation Contribution : 3.1518 %
||T1||/||T2|| : 5.5433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.693930 |
| 7 7 | 1 1 | 128 | | -0.693930 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.069342 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.069342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6700 %
Double Excitation Contribution : 4.3300 %
||T1||/||T2|| : 4.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.680747 |
| 7 7 | 1 1 | 128 | | 0.680747 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070656 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.111406 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0829 %
Double Excitation Contribution : 99.9171 %
||T1||/||T2|| : 0.0288
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 | 55 | | 0.019260 |
| 3 3 | 1 1 | 70 | | -0.019260 |
| 6 6 | 1 1 | 113 | | 0.006117 |
| 7 7 | 1 1 | 128 | | -0.006117 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.238028 |
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.238028 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.571526 |
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.214826 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.571526 |
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.214826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.005757
Printed all double excitations greater than 0.199917
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= 0.766187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669677 18.222835
2 0.765958 20.842778
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= 0.765958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669676 18.222823
2 0.765957 20.842752
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.948926727379103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8711 %
Double Excitation Contribution : 3.1289 %
||T1||/||T2|| : 5.5642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.694013 |
| 7 7 | 1 1 | 128 | | -0.694013 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.068921 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.068921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7278 %
Double Excitation Contribution : 4.2722 %
||T1||/||T2|| : 4.7336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.680982 |
| 7 7 | 1 1 | 128 | | 0.680982 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.070078 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.110178 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.070078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041339
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669588 18.220428
Converged root to diff. 0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.045295393326313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8920 %
Double Excitation Contribution : 3.1080 %
||T1||/||T2|| : 5.5834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.694089 |
| 7 7 | 1 1 | 128 | | -0.694089 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.068546 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.068546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035259
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.069374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6347236591 17.2717093549
2 0.6549707975 17.8226620167
3 0.9237668001 25.1369733192
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.080160145080129
@@ 1 2 -197.059913006690948
@@ 1 3 -196.791117004031520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.5274 % / 0.4183 %
||T1||/||T2|| : 10.2343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.695732 |
| 7 7 | 1 1 | 128 | | 0.695732 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.049569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8781 %
Double Excitation Contribution (+/-): 0.2423 % / 0.8797 %
||T1||/||T2|| : 9.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.699845 |
| 7 7 | 1 1 | 128 | | -0.699845 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.057789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9888 %
Double Excitation Contribution (+/-): 98.7984 % / 0.2128 %
||T1||/||T2|| : 0.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.055390 |
| 3 3 | 1 1 | 70 | | 0.055390 |
| 6 6 | 1 1 | 113 | | 0.041133 |
| 7 7 | 1 1 | 128 | | 0.041133 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.981412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.019888
Printed all double excitations greater than 0.199009
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= 0.923767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634430 17.263724
2 0.654731 17.816137
3 0.937087 25.499447
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= 0.937087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634473 17.264900
2 0.654748 17.816595
3 0.935934 25.468050
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= 0.935934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634470 17.264797
2 0.654744 17.816492
3 0.936033 25.470761
Converged root to diff. -0.000100 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.778850514223166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0669 %
Double Excitation Contribution (+/-): 0.5170 % / 0.4160 %
||T1||/||T2|| : 10.3041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.695775 |
| 7 7 | 1 1 | 128 | | 0.695775 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.048881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8926 %
Double Excitation Contribution (+/-): 0.2404 % / 0.8670 %
||T1||/||T2|| : 9.4498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.699897 |
| 7 7 | 1 1 | 128 | | -0.699897 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.057124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0251 %
Double Excitation Contribution (+/-): 98.7564 % / 0.2185 %
||T1||/||T2|| : 0.1018
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 | 55 | | 0.057874 |
| 3 3 | 1 1 | 70 | | 0.057874 |
| 6 6 | 1 1 | 113 | | 0.039133 |
| 7 7 | 1 1 | 128 | | 0.039133 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.980800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.020250
Printed all double excitations greater than 0.198972
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= 0.654744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633973 17.251270
2 0.654351 17.805785
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= 0.654351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633971 17.251240
2 0.654350 17.805756
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.060534296063224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0869 %
Double Excitation Contribution (+/-): 0.5008 % / 0.4123 %
||T1||/||T2|| : 10.4173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.695838 |
| 7 7 | 1 1 | 128 | | 0.695838 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.047787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9182 %
Double Excitation Contribution (+/-): 0.2369 % / 0.8449 %
||T1||/||T2|| : 9.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.699991 |
| 7 7 | 1 1 | 128 | | -0.699991 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.055929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020802
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633940 17.250377
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.080944097065554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0881 %
Double Excitation Contribution (+/-): 0.5000 % / 0.4119 %
||T1||/||T2|| : 10.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.695844 |
| 7 7 | 1 1 | 128 | | 0.695844 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.047734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019099
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.137004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3941535948 10.7254649071
2 0.8524731057 23.1969732084
3 0.9793910870 26.6505871599
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.320730209332112
@@ 2 2 -196.862410698457921
@@ 2 3 -196.735492717187100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9263 %
Double Excitation Contribution : 5.0737 %
||T1||/||T2|| : 4.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.970231 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.047320 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.100470 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049952 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.121823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1612 %
Double Excitation Contribution : 99.8388 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.037291 |
| 1 2 | 2 1 | 32 | | 0.009962 |
| 5 6 | 1 1 | 81 | | 0.008145 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.588434 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.745194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.008030
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6462 %
Double Excitation Contribution : 69.3538 %
||T1||/||T2|| : 0.6647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.537976 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.570698 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.394626 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.343126 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.167053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.110718
Printed all double excitations greater than 0.166558
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= 0.979391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393687 10.712773
2 0.867613 23.608955
3 0.986857 26.853743
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= 0.986857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393705 10.713268
2 0.866941 23.590664
3 0.986583 26.846300
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= 0.986583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393704 10.713241
2 0.866965 23.591327
3 0.986594 26.846577
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.728290237624748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0582 %
Double Excitation Contribution : 4.9418 %
||T1||/||T2|| : 4.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.970910 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046707 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.098005 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049480 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.119479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194996
Printed all double excitations greater than 0.044461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1654 %
Double Excitation Contribution : 99.8346 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.037949 |
| 1 2 | 2 1 | 32 | | 0.010322 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.581876 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.747420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.008134
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.8063 %
Double Excitation Contribution : 51.1937 %
||T1||/||T2|| : 0.9764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.683877 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.494852 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.333204 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.287510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.139723
Printed all double excitations greater than 0.143100
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= 0.866965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393398 10.704915
2 0.877265 23.871606
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= 0.877265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393421 10.705537
2 0.876416 23.848503
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= 0.876416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393418 10.705459
2 0.876485 23.850381
Converged root to diff. -0.000069 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.838398395174750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1411 %
Double Excitation Contribution : 4.8589 %
||T1||/||T2|| : 4.4250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.971338 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046311 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.096456 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.049169 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.117992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195081
Printed all double excitations greater than 0.044086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1684 %
Double Excitation Contribution : 99.8316 %
||T1||/||T2|| : 0.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.038395 |
| 1 2 | 2 1 | 32 | | 0.010551 |
+-----------------------------------------------------------------------------+
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.577601 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.748870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.008207
Printed all double excitations greater than 0.199832
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392469 10.679634
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392467 10.679570
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.322416813777636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4171 %
Double Excitation Contribution : 4.5829 %
||T1||/||T2|| : 4.5629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.972765 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044906 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.091321 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048059 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.112985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042815
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.108694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3820573470 10.3963092598
2 0.8376199056 22.7927970728
3 0.8763260952 23.8460460689
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.332826457164202
@@ 2 2 -196.877263898592247
@@ 2 3 -196.838557709006011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4023 %
Double Excitation Contribution (+/-): 0.4485 % / 1.1492 %
||T1||/||T2|| : 7.8479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.984956 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.042745 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.050882 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.055064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0751 %
Double Excitation Contribution (+/-): 89.7116 % / 10.2133 %
||T1||/||T2|| : 0.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.012879 |
| 2 1 | 1 2 | 16 | | -0.009066 |
| 5 6 | 1 1 | 81 | | -0.010165 |
| 5 6 | 2 1 | 82 | | -0.019065 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.216289 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.213989 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.909600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.005480
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9613 %
Double Excitation Contribution (+/-): 9.8894 % / 88.1493 %
||T1||/||T2|| : 0.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.122878 |
| 1 2 | 2 1 | 32 | | 0.029850 |
| 5 6 | 2 1 | 82 | | 0.055190 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.622859 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.301596 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.350013 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.497070 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.224224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.028009
Printed all double excitations greater than 0.198029
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= 0.876326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381323 10.376329
2 0.857344 23.329519
3 0.894823 24.349384
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= 0.894823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381371 10.377645
2 0.855907 23.290403
3 0.893469 24.312539
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= 0.893469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381363 10.377409
2 0.856012 23.293282
3 0.893567 24.315200
Converged root to diff. -0.000098 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.821316603472184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4624 %
Double Excitation Contribution (+/-): 0.4303 % / 1.1073 %
||T1||/||T2|| : 8.0022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.985263 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.041118 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049263 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.053496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0755 %
Double Excitation Contribution (+/-): 87.8378 % / 12.0867 %
||T1||/||T2|| : 0.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.010308 |
| 2 1 | 1 2 | 16 | | -0.010101 |
| 5 6 | 1 1 | 81 | | -0.009159 |
| 5 6 | 2 1 | 82 | | -0.020720 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.217005 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.233682 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.898674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.005496
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3194 %
Double Excitation Contribution (+/-): 11.6901 % / 85.9906 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.129926 |
| 1 2 | 2 1 | 32 | | 0.031887 |
| 5 6 | 2 1 | 82 | | 0.068169 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.619326 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.327451 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.340952 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.490808 |
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.212433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.030459
Printed all double excitations greater than 0.197667
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= 0.856012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381268 10.374835
2 0.858900 23.371848
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= 0.858900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381286 10.375325
2 0.858680 23.365874
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= 0.858680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381285 10.375288
2 0.858697 23.366328
Converged root to diff. -0.000017 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.856187006865525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4715 %
Double Excitation Contribution (+/-): 0.4276 % / 1.1009 %
||T1||/||T2|| : 8.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.985312 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.040892 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049028 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.053267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0762 %
Double Excitation Contribution (+/-): 87.5307 % / 12.3930 %
||T1||/||T2|| : 0.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.009901 |
| 2 1 | 1 2 | 16 | | -0.010282 |
| 5 6 | 1 1 | 81 | | -0.009028 |
| 5 6 | 2 1 | 82 | | -0.021063 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.217059 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.236768 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.896894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.005522
Printed all double excitations greater than 0.199924
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380203 10.345852
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380198 10.345721
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.334685535786974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5617 %
Double Excitation Contribution (+/-): 0.4006 % / 1.0377 %
||T1||/||T2|| : 8.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.985784 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.038459 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.046565 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023986
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.137004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3941535948 10.7254649071
2 0.8524731057 23.1969732084
3 0.9793910870 26.6505871599
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.320730209332140
@@ 3 2 -196.862410698458120
@@ 3 3 -196.735492717187157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9263 %
Double Excitation Contribution : 5.0737 %
||T1||/||T2|| : 4.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.970231 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049952 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.100470 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.047320 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.121823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1612 %
Double Excitation Contribution : 99.8388 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.037291 |
| 1 3 | 2 1 | 40 | | 0.009962 |
| 5 7 | 1 1 | 89 | | 0.008145 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.588434 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.745194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.008030
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6462 %
Double Excitation Contribution : 69.3538 %
||T1||/||T2|| : 0.6647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.537976 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.394626 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.570698 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.167053 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.343126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.110718
Printed all double excitations greater than 0.166558
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= 0.979391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393687 10.712773
2 0.867613 23.608955
3 0.986857 26.853743
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= 0.986857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393705 10.713268
2 0.866941 23.590664
3 0.986583 26.846300
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= 0.986583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393704 10.713241
2 0.866965 23.591327
3 0.986594 26.846577
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.728290237624748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0582 %
Double Excitation Contribution : 4.9418 %
||T1||/||T2|| : 4.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.970910 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049480 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.098005 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046707 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.119479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194996
Printed all double excitations greater than 0.044461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1654 %
Double Excitation Contribution : 99.8346 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.037949 |
| 1 3 | 2 1 | 40 | | 0.010322 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.581876 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.747420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.008134
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.8063 %
Double Excitation Contribution : 51.1937 %
||T1||/||T2|| : 0.9764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.683877 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.333204 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.494852 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.287510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.139723
Printed all double excitations greater than 0.143100
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= 0.866965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393398 10.704915
2 0.877265 23.871606
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= 0.877265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393421 10.705537
2 0.876416 23.848503
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= 0.876416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393418 10.705459
2 0.876485 23.850381
Converged root to diff. -0.000069 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.838398395174920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1411 %
Double Excitation Contribution : 4.8589 %
||T1||/||T2|| : 4.4250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.971338 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.049169 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.096456 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046311 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.117992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195081
Printed all double excitations greater than 0.044086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1684 %
Double Excitation Contribution : 99.8316 %
||T1||/||T2|| : 0.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.038395 |
| 1 3 | 2 1 | 40 | | 0.010551 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.577601 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.748870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.008207
Printed all double excitations greater than 0.199832
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392469 10.679634
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392467 10.679570
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.322416813777636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4171 %
Double Excitation Contribution : 4.5829 %
||T1||/||T2|| : 4.5629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.972765 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048059 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.091321 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044906 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.112985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042815
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.108694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3820573470 10.3963092598
2 0.8376199056 22.7927970728
3 0.8763260952 23.8460460689
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.332826457164202
@@ 3 2 -196.877263898592389
@@ 3 3 -196.838557709006039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4023 %
Double Excitation Contribution (+/-): 0.4485 % / 1.1492 %
||T1||/||T2|| : 7.8479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.984956 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.050882 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.055064 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.042745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0751 %
Double Excitation Contribution (+/-): 89.7116 % / 10.2133 %
||T1||/||T2|| : 0.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.012879 |
| 3 1 | 1 2 | 16 | | -0.009066 |
| 5 7 | 1 1 | 89 | | -0.010165 |
| 5 7 | 2 1 | 90 | | -0.019065 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.213989 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.909600 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.216289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.005480
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9613 %
Double Excitation Contribution (+/-): 9.8894 % / 88.1493 %
||T1||/||T2|| : 0.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.122878 |
| 1 3 | 2 1 | 40 | | 0.029850 |
| 5 7 | 2 1 | 90 | | 0.055190 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.350013 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.622859 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.224224 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.301596 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.497070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.028009
Printed all double excitations greater than 0.198029
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= 0.876326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381323 10.376329
2 0.857344 23.329519
3 0.894823 24.349384
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= 0.894823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381371 10.377645
2 0.855907 23.290403
3 0.893469 24.312539
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= 0.893469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381363 10.377409
2 0.856012 23.293282
3 0.893567 24.315200
Converged root to diff. -0.000098 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.821316603472212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4624 %
Double Excitation Contribution (+/-): 0.4303 % / 1.1073 %
||T1||/||T2|| : 8.0022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.985263 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049263 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.053496 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.041118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0755 %
Double Excitation Contribution (+/-): 87.8378 % / 12.0867 %
||T1||/||T2|| : 0.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.010308 |
| 3 1 | 1 2 | 16 | | -0.010101 |
| 5 7 | 1 1 | 89 | | -0.009159 |
| 5 7 | 2 1 | 90 | | -0.020720 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.233682 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.898674 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.217005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.005496
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3194 %
Double Excitation Contribution (+/-): 11.6901 % / 85.9906 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.129926 |
| 1 3 | 2 1 | 40 | | 0.031887 |
| 5 7 | 2 1 | 90 | | 0.068169 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.340952 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.619326 |
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.212433 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.327451 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.490808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.030459
Printed all double excitations greater than 0.197667
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= 0.856012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381268 10.374835
2 0.858900 23.371848
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= 0.858900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381286 10.375325
2 0.858680 23.365874
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= 0.858680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381285 10.375288
2 0.858697 23.366328
Converged root to diff. -0.000017 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.856187006865667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4715 %
Double Excitation Contribution (+/-): 0.4276 % / 1.1009 %
||T1||/||T2|| : 8.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.985312 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049028 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.053267 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.040892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0762 %
Double Excitation Contribution (+/-): 87.5307 % / 12.3930 %
||T1||/||T2|| : 0.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.009901 |
| 3 1 | 1 2 | 16 | | -0.010282 |
| 5 7 | 1 1 | 89 | | -0.009028 |
| 5 7 | 2 1 | 90 | | -0.021063 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.236768 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.896894 |
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.217059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.005522
Printed all double excitations greater than 0.199924
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380203 10.345852
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380198 10.345721
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.334685535787003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5617 %
Double Excitation Contribution (+/-): 0.4006 % / 1.0377 %
||T1||/||T2|| : 8.2780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.985784 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.046565 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050865 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.038459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.109504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6696283829 18.2215152042
2 0.6700479343 18.2329317798
3 0.8474019588 23.0589802802
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.045255421306479
@@ 4 2 -197.044835869859639
@@ 4 3 -196.867481845411930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0810 %
Double Excitation Contribution : 3.9190 %
||T1||/||T2|| : 4.9515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.690775 |
| 7 6 | 1 1 | 55 | | 0.690775 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.064942 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064942 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064942 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.064942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6439 %
Double Excitation Contribution : 4.3561 %
||T1||/||T2|| : 4.6858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.689600 |
| 7 6 | 1 1 | 55 | | 0.689600 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.074133 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.066012 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.074133 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.066012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0423 %
Double Excitation Contribution : 99.9577 %
||T1||/||T2|| : 0.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.013514 |
| 3 2 | 1 1 | 17 | | 0.013514 |
| 6 7 | 1 1 | 70 | | 0.005085 |
| 7 6 | 1 1 | 55 | | 0.005085 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.841270 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.309397 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.309397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.004114
Printed all double excitations greater than 0.199958
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= 0.847402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669246 18.211098
2 0.669756 18.224984
3 0.867697 23.611245
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= 0.867697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669268 18.211711
2 0.669777 18.225571
3 0.866268 23.572348
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= 0.866268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669272 18.211805
2 0.669775 18.225518
3 0.866369 23.575108
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= 0.866369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669272 18.211810
2 0.669776 18.225522
3 0.866362 23.574913
Converged root to diff. 0.000007 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.848521681204033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1750 %
Double Excitation Contribution : 3.8250 %
||T1||/||T2|| : 5.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.691115 |
| 7 6 | 1 1 | 55 | | 0.691115 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.063750 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.063750 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.063750 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.063750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7483 %
Double Excitation Contribution : 4.2517 %
||T1||/||T2|| : 4.7455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.689979 |
| 7 6 | 1 1 | 55 | | 0.689979 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.072965 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064962 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.072965 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.064962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0447 %
Double Excitation Contribution : 99.9553 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.014146 |
| 3 2 | 1 1 | 17 | | 0.014146 |
| 6 7 | 1 1 | 70 | | 0.004492 |
| 7 6 | 1 1 | 55 | | 0.004492 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.839537 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.310280 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.310280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.004229
Printed all double excitations greater than 0.199955
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= 0.669776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669027 18.205158
2 0.669587 18.220393
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= 0.669587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669027 18.205151
2 0.669587 18.220386
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.045296901247269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2374 %
Double Excitation Contribution : 3.7626 %
||T1||/||T2|| : 5.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.691342 |
| 7 6 | 1 1 | 55 | | 0.691342 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.062933 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062933 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062933 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.062933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8192 %
Double Excitation Contribution : 4.1808 %
||T1||/||T2|| : 4.7874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.690236 |
| 7 6 | 1 1 | 55 | | 0.690236 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.072145 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.064208 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.072145 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.064208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040894
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669026 18.205128
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.045857643388388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2374 %
Double Excitation Contribution : 3.7626 %
||T1||/||T2|| : 5.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.691342 |
| 7 6 | 1 1 | 55 | | 0.691342 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.062933 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.062933 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062933 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.062933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038795
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.200277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6552154366 17.8293189843
2 0.6693433820 18.2137599364
3 0.7880250088 21.4432512814
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.059668367625278
@@ 4 2 -197.045540422161963
@@ 4 3 -196.926858795380411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8620 %
Double Excitation Contribution (+/-): 0.2442 % / 0.8937 %
||T1||/||T2|| : 9.3206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.699786 |
| 7 6 | 1 1 | 55 | | 0.699786 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031796 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.026721 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.031796 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7038 %
Double Excitation Contribution (+/-): 0.2526 % / 1.0435 %
||T1||/||T2|| : 8.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.700202 |
| 7 6 | 1 1 | 55 | | -0.700202 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.036642 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026995 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.036642 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0372 %
Double Excitation Contribution (+/-): 0.0844 % / 99.8784 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.009017 |
| 3 2 | 1 1 | 17 | | -0.009017 |
| 6 7 | 1 1 | 70 | | 0.009810 |
| 7 6 | 1 1 | 55 | | -0.009810 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.846974 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.306210 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.306210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.003856
Printed all double excitations greater than 0.199963
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= 0.788025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654526 17.810558
2 0.668833 18.199883
3 0.822682 22.386329
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= 0.822682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654572 17.811813
2 0.668873 18.200954
3 0.820184 22.318340
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= 0.820184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654564 17.811606
2 0.668865 18.200754
3 0.820366 22.323296
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= 0.820366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654565 17.811621
2 0.668866 18.200768
3 0.820353 22.322935
Converged root to diff. 0.000013 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.894531005787769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9039 %
Double Excitation Contribution (+/-): 0.2389 % / 0.8571 %
||T1||/||T2|| : 9.4991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.699938 |
| 7 6 | 1 1 | 55 | | 0.699938 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030789 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025808 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030789 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7563 %
Double Excitation Contribution (+/-): 0.2467 % / 0.9970 %
||T1||/||T2|| : 8.9110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.700392 |
| 7 6 | 1 1 | 55 | | -0.700392 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.035630 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026239 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.035630 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0303 %
Double Excitation Contribution (+/-): 0.0966 % / 99.8731 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.009714 |
| 3 2 | 1 1 | 17 | | -0.009714 |
| 6 7 | 1 1 | 70 | | 0.006986 |
| 7 6 | 1 1 | 55 | | -0.006986 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.844526 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.307814 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.307814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.003483
Printed all double excitations greater than 0.199970
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= 0.668866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654366 17.806195
2 0.668713 18.196594
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= 0.668713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654365 17.806184
2 0.668712 18.196582
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.046171684496500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9169 %
Double Excitation Contribution (+/-): 0.2370 % / 0.8460 %
||T1||/||T2|| : 9.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.699987 |
| 7 6 | 1 1 | 55 | | 0.699987 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030466 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025511 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030466 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7728 %
Double Excitation Contribution (+/-): 0.2446 % / 0.9825 %
||T1||/||T2|| : 8.9715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.700451 |
| 7 6 | 1 1 | 55 | | -0.700451 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.035292 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.025969 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.035292 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022156
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.654365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654349 17.805753
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.060534401035085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9180 %
Double Excitation Contribution (+/-): 0.2368 % / 0.8452 %
||T1||/||T2|| : 9.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.699991 |
| 7 6 | 1 1 | 55 | | 0.699991 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.030448 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.025494 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030448 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.025494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020804
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.096052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4191194356 11.4048199909
2 0.4402288196 11.9792355506
3 0.9414705996 25.6187182090
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.295764368618222
@@ 5 2 -197.274654984570191
@@ 5 3 -196.773413204543544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7404 %
Double Excitation Contribution : 4.2596 %
||T1||/||T2|| : 4.7409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.690185 |
| 3 7 | 1 1 | 129 | | -0.690185 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.053553 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082633 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.053553 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.082633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3358 %
Double Excitation Contribution : 4.6642 %
||T1||/||T2|| : 4.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.689278 |
| 3 7 | 1 1 | 129 | | 0.689278 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.064907 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082879 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.064907 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.082879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9337 %
Double Excitation Contribution : 99.0663 %
||T1||/||T2|| : 0.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | 0.064844 |
| 5 1 | 1 2 | 29 | | -0.068805 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.615216 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.286603 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.615216 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.286603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.019326
Printed all double excitations greater than 0.199064
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= 0.941471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418721 11.393967
2 0.439790 11.967294
3 0.954913 25.984506
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= 0.954913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418750 11.394769
2 0.439827 11.968293
3 0.953812 25.954546
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= 0.953812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418747 11.394681
2 0.439823 11.968192
3 0.953903 25.957013
Converged root to diff. -0.000091 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.760981088294102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8163 %
Double Excitation Contribution : 4.1837 %
||T1||/||T2|| : 4.7856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.690459 |
| 3 7 | 1 1 | 129 | | -0.690459 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.052448 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.081524 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052448 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.081524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4288 %
Double Excitation Contribution : 4.5712 %
||T1||/||T2|| : 4.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.689613 |
| 3 7 | 1 1 | 129 | | 0.689613 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.063610 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.081655 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.063610 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.081655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0603 %
Double Excitation Contribution : 98.9397 %
||T1||/||T2|| : 0.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | 0.068020 |
| 5 1 | 1 2 | 29 | | -0.074579 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.614023 |
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.286615 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.614023 |
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.286615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.020594
Printed all double excitations greater than 0.198937
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= 0.439823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417765 11.367963
2 0.438756 11.939164
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= 0.438756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417763 11.367903
2 0.438754 11.939098
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.276130029183946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0217 %
Double Excitation Contribution : 3.9783 %
||T1||/||T2|| : 4.9129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.691203 |
| 3 7 | 1 1 | 129 | | -0.691203 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.049559 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078501 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.049559 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.078501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6785 %
Double Excitation Contribution : 4.3215 %
||T1||/||T2|| : 4.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.690512 |
| 3 7 | 1 1 | 129 | | 0.690512 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.060151 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078320 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.060151 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.078320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195631
Printed all double excitations greater than 0.041577
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417735 11.367138
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.297149165120970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0283 %
Double Excitation Contribution : 3.9717 %
||T1||/||T2|| : 4.9172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.691228 |
| 3 7 | 1 1 | 129 | | -0.691228 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.049481 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.078411 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.049481 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.078411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039858
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.065782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3923179519 10.6755145218
2 0.4109144922 11.1815521257
3 0.9163364133 24.9347822087
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.322565852270799
@@ 5 2 -197.303969311940932
@@ 5 3 -196.798547390846551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8057 %
Double Excitation Contribution (+/-): 0.3719 % / 0.8224 %
||T1||/||T2|| : 9.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.698218 |
| 3 7 | 1 1 | 129 | | 0.698218 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.027585 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026664 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.032651 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026664 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032651 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.027585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7055 %
Double Excitation Contribution (+/-): 0.3211 % / 0.9735 %
||T1||/||T2|| : 8.7320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.700107 |
| 3 7 | 1 1 | 129 | | 0.700107 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023440 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.033100 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.033004 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.033100 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.033004 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2101 %
Double Excitation Contribution (+/-): 0.0647 % / 97.7252 %
||T1||/||T2|| : 0.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | -0.096331 |
| 1 5 | 2 1 | 88 | | -0.031428 |
| 5 1 | 1 2 | 29 | | -0.107223 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.673804 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.673804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.029733
Printed all double excitations greater than 0.197778
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= 0.916336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391860 10.663046
2 0.410490 11.170006
3 0.929124 25.282749
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= 0.929124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391895 10.663995
2 0.410522 11.170866
3 0.928090 25.254622
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= 0.928090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391889 10.663853
2 0.410517 11.170724
3 0.928173 25.256867
Converged root to diff. -0.000083 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.786710989345352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8277 %
Double Excitation Contribution (+/-): 0.3644 % / 0.8079 %
||T1||/||T2|| : 9.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.698294 |
| 3 7 | 1 1 | 129 | | 0.698294 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.027056 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026173 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.032168 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026173 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032168 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.027056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.3149 % / 0.9559 %
||T1||/||T2|| : 8.8143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.700191 |
| 3 7 | 1 1 | 129 | | 0.700191 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022938 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.032545 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032503 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.032545 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032503 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4097 %
Double Excitation Contribution (+/-): 0.0669 % / 97.5234 %
||T1||/||T2|| : 0.1571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 87 | | -0.099015 |
| 1 5 | 2 1 | 88 | | -0.033355 |
| 5 1 | 1 2 | 29 | | -0.113268 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.672435 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.672435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.031046
Printed all double excitations greater than 0.197576
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= 0.410517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390696 10.631371
2 0.409417 11.140800
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= 0.409417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390692 10.631266
2 0.409413 11.140694
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.305470808641104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8890 %
Double Excitation Contribution (+/-): 0.3435 % / 0.7674 %
||T1||/||T2|| : 9.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.698513 |
| 3 7 | 1 1 | 129 | | 0.698513 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025595 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024821 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030809 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024821 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030809 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7956 %
Double Excitation Contribution (+/-): 0.2978 % / 0.9065 %
||T1||/||T2|| : 9.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.700432 |
| 3 7 | 1 1 | 129 | | 0.700432 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031003 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.031093 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031003 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.031093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021949
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390666 10.630571
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.324217479206368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8908 %
Double Excitation Contribution (+/-): 0.3430 % / 0.7662 %
||T1||/||T2|| : 9.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.698519 |
| 3 7 | 1 1 | 129 | | 0.698519 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025560 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.024786 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.030772 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024786 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.030772 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021064
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.088045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908077418 10.6344196147
2 0.5367071274 14.6045438508
3 0.9417323510 25.6258408267
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.324076062365037
@@ 6 2 -197.178176676816918
@@ 6 3 -196.773151453150859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8238 %
Double Excitation Contribution : 4.1762 %
||T1||/||T2|| : 4.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.956488 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.099905 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.078599 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2777 %
Double Excitation Contribution : 4.7223 %
||T1||/||T2|| : 4.4918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.953085 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.107559 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.088099 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1414 %
Double Excitation Contribution : 99.8586 %
||T1||/||T2|| : 0.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | 0.026556 |
| 4 7 | 1 1 | 109 | | -0.026557 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.476702 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.476719 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.476705 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.476705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.007522
Printed all double excitations greater than 0.199859
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= 0.941732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390472 10.625271
2 0.536400 14.596193
3 0.955631 26.004041
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= 0.955631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390499 10.626005
2 0.536428 14.596945
3 0.954384 25.970119
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= 0.954384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390500 10.626040
2 0.536424 14.596847
3 0.954497 25.973178
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= 0.954497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390500 10.626049
2 0.536425 14.596856
3 0.954487 25.972902
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.760397175694351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8908 %
Double Excitation Contribution : 4.1092 %
||T1||/||T2|| : 4.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.956778 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.098554 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.077218 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3687 %
Double Excitation Contribution : 4.6313 %
||T1||/||T2|| : 4.5379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.953488 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.106134 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.086630 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1681 %
Double Excitation Contribution : 99.8319 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 84 | | 0.028950 |
| 4 7 | 1 1 | 109 | | -0.028951 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.475918 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.475932 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.475905 |
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.475918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.008200
Printed all double excitations greater than 0.199832
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= 0.536425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389763 10.605991
2 0.535718 14.577637
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= 0.535718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389762 10.605952
2 0.535717 14.577594
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.179167054539278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0529 %
Double Excitation Contribution : 3.9471 %
||T1||/||T2|| : 4.9330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.957481 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.095264 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.073898 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5889 %
Double Excitation Contribution : 4.4111 %
||T1||/||T2|| : 4.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.954466 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.102543 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.082995 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042005
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389564 10.600576
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389564 10.600566
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.325320168533523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0979 %
Double Excitation Contribution : 3.9021 %
||T1||/||T2|| : 4.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.957699 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.094345 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.072982 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039508
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.069479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3751082964 10.2072159724
2 0.5341261400 14.5343116131
3 0.8910921912 24.2478519812
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.339775507824385
@@ 6 2 -197.180757664143556
@@ 6 3 -196.823791612978226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7368 %
Double Excitation Contribution (+/-): 0.3392 % / 0.9240 %
||T1||/||T2|| : 8.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974229 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.045752 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.032638 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.040179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4856 %
Double Excitation Contribution (+/-): 0.4102 % / 1.1042 %
||T1||/||T2|| : 8.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.973337 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.050747 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.037795 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.044986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3406 %
Double Excitation Contribution (+/-): 0.4918 % / 99.1676 %
||T1||/||T2|| : 0.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.025265 |
| 1 6 | 2 1 | 83 | | -0.031789 |
| 1 6 | 3 1 | 84 | | 0.028046 |
| 4 7 | 1 1 | 109 | | 0.028046 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.559001 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.754986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.011672
Printed all double excitations greater than 0.199659
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= 0.891092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374659 10.195001
2 0.533713 14.523079
3 0.908432 24.719690
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= 0.908432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374697 10.196016
2 0.533745 14.523929
3 0.906861 24.676945
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= 0.906861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374690 10.195821
2 0.533736 14.523706
3 0.907004 24.680836
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= 0.907004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374690 10.195839
2 0.533737 14.523726
3 0.906991 24.680482
Converged root to diff. 0.000013 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.807892740734246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7620 %
Double Excitation Contribution (+/-): 0.3322 % / 0.9057 %
||T1||/||T2|| : 8.9319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974335 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.044955 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.031844 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.039394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5240 %
Double Excitation Contribution (+/-): 0.3984 % / 1.0777 %
||T1||/||T2|| : 8.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.973494 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.049882 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.036929 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.044106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3315 %
Double Excitation Contribution (+/-): 1.4857 % / 98.1827 %
||T1||/||T2|| : 0.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.023323 |
| 1 6 | 2 1 | 83 | | -0.030752 |
| 1 6 | 3 1 | 84 | | 0.028579 |
| 4 7 | 1 1 | 109 | | 0.028579 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.537832 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.758019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.011516
Printed all double excitations greater than 0.199668
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= 0.533737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373960 10.175973
2 0.533052 14.505090
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= 0.533052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373958 10.175907
2 0.533049 14.505014
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.181834339586231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8075 %
Double Excitation Contribution (+/-): 0.3197 % / 0.8728 %
||T1||/||T2|| : 9.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974529 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.043526 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030459 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5915 %
Double Excitation Contribution (+/-): 0.3781 % / 1.0304 %
||T1||/||T2|| : 8.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.973772 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.048306 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.035368 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.042517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023736
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373714 10.169266
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373713 10.169245
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.341170929248790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.3154 % / 0.8615 %
||T1||/||T2|| : 9.1634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974605 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.043030 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.029981 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021697
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.088045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908077418 10.6344196147
2 0.5367071274 14.6045438509
3 0.9417323510 25.6258408268
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.324076062363730
@@ 7 2 -197.178176676815610
@@ 7 3 -196.773151453148103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8238 %
Double Excitation Contribution : 4.1762 %
||T1||/||T2|| : 4.7901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.956488 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047244 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.099905 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.078599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2777 %
Double Excitation Contribution : 4.7223 %
||T1||/||T2|| : 4.4918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.953085 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.088099 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.107559 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1414 %
Double Excitation Contribution : 99.8586 %
||T1||/||T2|| : 0.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.026557 |
| 4 6 | 1 1 | 82 | | 0.026556 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.476704 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.476709 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.476706 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.476712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.007522
Printed all double excitations greater than 0.199859
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= 0.941732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390472 10.625271
2 0.536400 14.596193
3 0.955631 26.004041
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= 0.955631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390499 10.626005
2 0.536428 14.596945
3 0.954384 25.970119
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= 0.954384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390500 10.626040
2 0.536424 14.596847
3 0.954497 25.973178
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= 0.954497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390500 10.626049
2 0.536425 14.596856
3 0.954487 25.972902
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.760397175695061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8908 %
Double Excitation Contribution : 4.1092 %
||T1||/||T2|| : 4.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.956778 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046857 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.098554 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.077218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3687 %
Double Excitation Contribution : 4.6313 %
||T1||/||T2|| : 4.5379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.953488 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.086630 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.106134 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1681 %
Double Excitation Contribution : 99.8319 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 92 | | 0.028951 |
| 4 6 | 1 1 | 82 | | 0.028951 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.475910 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.475915 |
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.475917 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.475932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.008200
Printed all double excitations greater than 0.199832
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= 0.536425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389763 10.605991
2 0.535718 14.577637
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= 0.535718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389762 10.605952
2 0.535717 14.577594
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.179167054539306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0529 %
Double Excitation Contribution : 3.9471 %
||T1||/||T2|| : 4.9330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.957481 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045869 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.095264 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.073898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5889 %
Double Excitation Contribution : 4.4111 %
||T1||/||T2|| : 4.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.954466 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.082995 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.102543 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042005
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389564 10.600576
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389564 10.600566
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.325320168533551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0979 %
Double Excitation Contribution : 3.9021 %
||T1||/||T2|| : 4.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.957699 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045584 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.094345 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.072982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039508
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.069479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3751082964 10.2072159727
2 0.5341261400 14.5343116123
3 0.8910921912 24.2478519817
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.339775507815233
@@ 7 2 -197.180757664169874
@@ 7 3 -196.823791612961827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7368 %
Double Excitation Contribution (+/-): 0.3392 % / 0.9240 %
||T1||/||T2|| : 8.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974229 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.032638 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.045752 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.040179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4856 %
Double Excitation Contribution (+/-): 0.4102 % / 1.1042 %
||T1||/||T2|| : 8.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.973337 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.037795 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.044986 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.050747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3406 %
Double Excitation Contribution (+/-): 0.4918 % / 99.1676 %
||T1||/||T2|| : 0.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.025265 |
| 1 7 | 2 1 | 91 | | -0.031789 |
| 1 7 | 3 1 | 92 | | -0.028045 |
| 4 6 | 1 1 | 82 | | 0.028047 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.559012 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.754975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.011672
Printed all double excitations greater than 0.199659
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= 0.891092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374659 10.195001
2 0.533713 14.523079
3 0.908432 24.719690
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= 0.908432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374697 10.196016
2 0.533745 14.523929
3 0.906861 24.676945
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= 0.906861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374690 10.195821
2 0.533736 14.523706
3 0.907004 24.680836
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= 0.907004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374690 10.195839
2 0.533737 14.523726
3 0.906991 24.680482
Converged root to diff. 0.000013 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.807892740560391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7620 %
Double Excitation Contribution (+/-): 0.3322 % / 0.9057 %
||T1||/||T2|| : 8.9319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974335 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.031844 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.044955 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.039394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5240 %
Double Excitation Contribution (+/-): 0.3984 % / 1.0777 %
||T1||/||T2|| : 8.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.973494 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.036929 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.044106 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.049882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3315 %
Double Excitation Contribution (+/-): 1.4857 % / 98.1827 %
||T1||/||T2|| : 0.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.023323 |
| 1 7 | 2 1 | 91 | | -0.030752 |
| 1 7 | 3 1 | 92 | | -0.028579 |
| 4 6 | 1 1 | 82 | | 0.028579 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.537833 |
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.758018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.011516
Printed all double excitations greater than 0.199668
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= 0.533737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373960 10.175973
2 0.533052 14.505090
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= 0.533052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373958 10.175907
2 0.533049 14.505014
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.181834339590409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8075 %
Double Excitation Contribution (+/-): 0.3197 % / 0.8728 %
||T1||/||T2|| : 9.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974529 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.030459 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.043526 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5915 %
Double Excitation Contribution (+/-): 0.3781 % / 1.0304 %
||T1||/||T2|| : 8.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.973772 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.035368 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.042517 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.048306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023736
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373714 10.169266
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373713 10.169245
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.341170929248420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.3154 % / 0.8615 %
||T1||/||T2|| : 9.1634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974605 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.029981 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.043030 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021697
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.189346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4193927775 11.4122580021
2 0.4247656364 11.5584609306
3 0.8897835285 24.2122414576
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.295491026725784
@@ 8 2 -197.290118167802348
@@ 8 3 -196.825100275680285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6837 %
Double Excitation Contribution : 4.3163 %
||T1||/||T2|| : 4.7083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.689981 |
| 3 6 | 1 1 | 55 | | 0.689981 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.073211 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.064596 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.073211 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.064596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8381 %
Double Excitation Contribution : 4.1619 %
||T1||/||T2|| : 4.7987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690448 |
| 3 6 | 1 1 | 55 | | -0.690448 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073494 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.062200 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.073494 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.062199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195794
Printed all double excitations greater than 0.040801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0118 %
Double Excitation Contribution : 99.9882 %
||T1||/||T2|| : 0.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.005500 |
| 2 7 | 2 1 | 71 | | -0.002383 |
| 2 7 | 3 1 | 72 | | -0.004249 |
| 3 6 | 1 1 | 55 | | -0.005498 |
| 3 6 | 2 1 | 56 | | -0.002383 |
| 3 6 | 3 1 | 57 | | -0.004250 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.621727 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.289704 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.621822 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.289713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.002171
Printed all double excitations greater than 0.199988
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= 0.889784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418601 11.390726
2 0.423947 11.536180
3 0.918824 25.002476
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= 0.918824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418669 11.392573
2 0.424017 11.538092
3 0.916319 24.934303
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= 0.916319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418662 11.392378
2 0.424010 11.537888
3 0.916537 24.940248
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= 0.916537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418663 11.392395
2 0.424010 11.537906
3 0.916518 24.939730
Converged root to diff. 0.000019 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.798365550794927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8337 %
Double Excitation Contribution : 4.1663 %
||T1||/||T2|| : 4.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690523 |
| 3 6 | 1 1 | 55 | | 0.690522 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.071053 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.062433 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.071053 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.062433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9854 %
Double Excitation Contribution : 4.0146 %
||T1||/||T2|| : 4.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690980 |
| 3 6 | 1 1 | 55 | | -0.690980 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.071321 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.060012 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.071321 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.060012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0101 %
Double Excitation Contribution : 99.9899 %
||T1||/||T2|| : 0.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.004572 |
| 2 7 | 2 1 | 71 | | -0.002510 |
| 2 7 | 3 1 | 72 | | -0.004279 |
| 3 6 | 1 1 | 55 | | -0.004570 |
| 3 6 | 2 1 | 56 | | -0.002511 |
| 3 6 | 3 1 | 57 | | -0.004279 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.619848 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.290582 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.620035 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.290605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.002014
Printed all double excitations greater than 0.199990
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= 0.424010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417741 11.367311
2 0.423054 11.511893
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= 0.423054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417739 11.367258
2 0.423052 11.511838
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.291831533247631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0268 %
Double Excitation Contribution : 3.9732 %
||T1||/||T2|| : 4.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.691221 |
| 3 6 | 1 1 | 55 | | 0.691221 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.068263 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059652 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068263 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1748 %
Double Excitation Contribution : 3.8252 %
||T1||/||T2|| : 5.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.691666 |
| 3 6 | 1 1 | 55 | | -0.691665 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.068498 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057220 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068498 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039116
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417728 11.366965
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.297155517316895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0268 %
Double Excitation Contribution : 3.9732 %
||T1||/||T2|| : 4.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.691221 |
| 3 6 | 1 1 | 55 | | 0.691221 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.068263 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.059652 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.068263 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.059652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039866
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.142187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4111570546 11.1881525829
2 0.4263318920 11.6010809143
3 0.8261068083 22.4795097581
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.303726749596052
@@ 8 2 -197.288551912171613
@@ 8 3 -196.888776995916686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6907 %
Double Excitation Contribution (+/-): 0.3249 % / 0.9844 %
||T1||/||T2|| : 8.6819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700055 |
| 3 6 | 1 1 | 55 | | 0.700055 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023753 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.035064 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023753 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.031690 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.035064 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6049 %
Double Excitation Contribution (+/-): 0.3486 % / 1.0464 %
||T1||/||T2|| : 8.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700404 |
| 3 6 | 1 1 | 55 | | -0.700404 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024064 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035161 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024064 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.032912 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.035161 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.032912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0305 %
Double Excitation Contribution (+/-): 98.5950 % / 1.3744 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.012014 |
| 3 6 | 1 1 | 55 | | -0.012014 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.967143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.003493
Printed all double excitations greater than 0.199969
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410261 11.163775
2 0.425506 11.578604
3 0.858931 23.372689
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= 0.858931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410345 11.166050
2 0.425583 11.580714
3 0.855919 23.290729
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= 0.855919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410330 11.165656
2 0.425569 11.580319
3 0.856198 23.298340
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= 0.856198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410332 11.165693
2 0.425570 11.580356
3 0.856172 23.297634
Converged root to diff. 0.000026 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.858711474312344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7400 %
Double Excitation Contribution (+/-): 0.3121 % / 0.9479 %
||T1||/||T2|| : 8.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700231 |
| 3 6 | 1 1 | 55 | | 0.700231 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022713 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.033985 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022713 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.030589 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.033985 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6585 %
Double Excitation Contribution (+/-): 0.3346 % / 1.0069 %
||T1||/||T2|| : 8.5757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700595 |
| 3 6 | 1 1 | 55 | | -0.700595 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.034051 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031795 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.034051 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0229 %
Double Excitation Contribution (+/-): 98.4189 % / 1.5582 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.010291 |
| 3 6 | 1 1 | 55 | | -0.010291 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.964154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.003023
Printed all double excitations greater than 0.199977
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= 0.425570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409443 11.141519
2 0.424753 11.558108
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= 0.424753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409440 11.141440
2 0.424750 11.558028
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.290134078980316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7941 %
Double Excitation Contribution (+/-): 0.2982 % / 0.9077 %
||T1||/||T2|| : 9.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700426 |
| 3 6 | 1 1 | 55 | | 0.700426 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032788 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029378 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032788 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7170 %
Double Excitation Contribution (+/-): 0.3194 % / 0.9636 %
||T1||/||T2|| : 8.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700806 |
| 3 6 | 1 1 | 55 | | -0.700806 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.032822 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030556 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032822 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022654
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409421 11.140909
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.305462916073907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7957 %
Double Excitation Contribution (+/-): 0.2978 % / 0.9066 %
||T1||/||T2|| : 9.0573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700432 |
| 3 6 | 1 1 | 55 | | 0.700432 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032757 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029347 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032757 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.029347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021948
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.1734811764
Total MP2 energy: -197.7013747117
Total CC2 energy: -197.7032796602
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6657395 | 18.11569 | 146112.936 | 97.60 |
| ^1Ag | 2 | 0.7515581 | 20.45094 | 164947.943 | 96.48 |
| ^1Ag | 3 | 1.1348434 | 30.88066 | 249069.325 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6289501 | 17.11460 | 138038.598 | 99.21 |
| ^3Ag | 2 | 0.6495030 | 17.67388 | 142549.439 | 99.10 |
| ^3Ag | 3 | 1.0656703 | 28.99836 | 233887.587 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3803706 | 10.35041 | 83481.703 | 96.22 |
| ^1B3u | 2 | 0.9939490 | 27.04673 | 218146.587 | 96.45 |
| ^1B3u | 3 | 1.1314949 | 30.78954 | 248334.418 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3683077 | 10.02216 | 80834.207 | 98.74 |
| ^3B3u | 2 | 0.9717817 | 26.44353 | 213281.432 | 98.90 |
| ^3B3u | 3 | 1.1216683 | 30.52215 | 246177.723 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3803706 | 10.35041 | 83481.703 | 96.22 |
| ^1B2u | 2 | 0.9939490 | 27.04673 | 218146.587 | 96.45 |
| ^1B2u | 3 | 1.1314949 | 30.78954 | 248334.418 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3683077 | 10.02216 | 80834.207 | 98.74 |
| ^3B2u | 2 | 0.9717817 | 26.44353 | 213281.432 | 98.90 |
| ^3B2u | 3 | 1.1216683 | 30.52215 | 246177.723 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6643509 | 18.07791 | 145808.178 | 97.15 |
| ^1B1g | 2 | 0.6657395 | 18.11569 | 146112.923 | 96.88 |
| ^1B1g | 3 | 1.3083377 | 35.60168 | 287146.929 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6495028 | 17.67387 | 142549.376 | 99.10 |
| ^3B1g | 2 | 0.6643587 | 18.07812 | 145809.881 | 99.00 |
| ^3B1g | 3 | 1.3012146 | 35.40785 | 285583.600 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4109939 | 11.18371 | 90202.739 | 96.90 |
| ^1B1u | 2 | 0.4307667 | 11.72176 | 94542.370 | 96.58 |
| ^1B1u | 3 | 1.0839395 | 29.49549 | 237897.213 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3839255 | 10.44715 | 84261.918 | 99.06 |
| ^3B1u | 2 | 0.4022202 | 10.94497 | 88277.133 | 98.98 |
| ^3B1u | 3 | 1.0569729 | 28.76170 | 231978.741 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3839486 | 10.44777 | 84266.985 | 96.96 |
| ^1B2g | 2 | 0.5274363 | 14.35227 | 115758.883 | 96.54 |
| ^1B2g | 3 | 1.0915985 | 29.70391 | 239578.168 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3678784 | 10.01048 | 80739.984 | 99.02 |
| ^3B2g | 2 | 0.5246342 | 14.27602 | 115143.892 | 98.83 |
| ^3B2g | 3 | 1.0720593 | 29.17222 | 235289.811 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3839487 | 10.44778 | 84267.006 | 96.96 |
| ^1B3g | 2 | 0.5274365 | 14.35228 | 115758.928 | 96.54 |
| ^1B3g | 3 | 1.0915983 | 29.70390 | 239578.142 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3678782 | 10.01048 | 80739.937 | 99.02 |
| ^3B3g | 2 | 0.5246339 | 14.27601 | 115143.825 | 98.83 |
| ^3B3g | 3 | 1.0720596 | 29.17222 | 235289.876 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4109942 | 11.18372 | 90202.809 | 96.90 |
| ^1Au | 2 | 0.4159351 | 11.31817 | 91287.210 | 96.99 |
| ^1Au | 3 | 1.5260373 | 41.52559 | 334926.460 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4022202 | 10.94497 | 88277.133 | 98.98 |
| ^3Au | 2 | 0.4173925 | 11.35783 | 91607.062 | 98.92 |
| ^3Au | 3 | 1.5264770 | 41.53755 | 335022.979 | 0.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0375401343
2 ^1Ag -196.9517215251
3 ^1Ag -196.5684363034
1 ^3Ag -197.0743295220
2 ^3Ag -197.0537766187
3 ^3Ag -196.6376093923
1 ^1B3u -197.3229090317
2 ^1B3u -196.7093306649
3 ^1B3u -196.5717847849
1 ^3B3u -197.3349719120
2 ^3B3u -196.7314979434
3 ^3B3u -196.5816114101
1 ^1B2u -197.3229090317
2 ^1B2u -196.7093306649
3 ^1B2u -196.5717847849
1 ^3B2u -197.3349719120
2 ^3B2u -196.7314979434
3 ^3B2u -196.5816114101
1 ^1B1g -197.0389287137
2 ^1B1g -197.0375401926
3 ^1B1g -196.3949419712
1 ^3B1g -197.0537769069
2 ^3B1g -197.0389209533
3 ^3B1g -196.4020650256
1 ^1B1u -197.2922857377
2 ^1B1u -197.2725129210
3 ^1B1u -196.6193401936
1 ^3B1u -197.3193541112
2 ^3B1u -197.3010594419
3 ^3B1u -196.6463067333
1 ^1B2g -197.3193310203
2 ^1B2g -197.1758433736
3 ^1B2g -196.6116811970
1 ^3B2g -197.3354012201
2 ^3B2g -197.1786454833
3 ^3B2g -196.6312203899
1 ^1B3g -197.3193309246
2 ^1B3g -197.1758431710
3 ^1B3g -196.6116813174
1 ^3B3g -197.3354014351
2 ^3B3g -197.1786457844
3 ^3B3g -196.6312200939
1 ^1Au -197.2922854176
2 ^1Au -197.2873445246
3 ^1Au -196.1772424089
1 ^3Au -197.3010594419
2 ^3Au -197.2858871700
3 ^3Au -196.1768026378
Total SCF energy: -197.1734811764
Total RSTAR energy: -197.7032796602
Total CCSD energy: -197.7029601978
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6684456 | 18.18933 | 146706.849 | 97.53 |
| ^1Ag | 2 | 0.7668044 | 20.86581 | 168294.103 | 97.00 |
| ^1Ag | 3 | 1.1222229 | 30.53724 | 246299.462 | 32.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6307275 | 17.16297 | 138428.684 | 99.28 |
| ^3Ag | 2 | 0.6521153 | 17.74496 | 143122.755 | 99.16 |
| ^3Ag | 3 | 1.0693738 | 29.09914 | 234700.428 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3912680 | 10.64694 | 85873.398 | 96.65 |
| ^1B3u | 2 | 1.0002849 | 27.21914 | 219537.147 | 96.21 |
| ^1B3u | 3 | 1.1370040 | 30.93945 | 249543.540 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3781469 | 10.28990 | 82993.645 | 98.97 |
| ^3B3u | 2 | 0.9776620 | 26.60353 | 214571.994 | 98.99 |
| ^3B3u | 3 | 1.1086945 | 30.16911 | 243330.304 | 3.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3912680 | 10.64694 | 85873.398 | 96.65 |
| ^1B2u | 2 | 1.0002849 | 27.21914 | 219537.147 | 96.21 |
| ^1B2u | 3 | 1.1370040 | 30.93945 | 249543.540 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3781469 | 10.28990 | 82993.645 | 98.97 |
| ^3B2u | 2 | 0.9776620 | 26.60353 | 214571.994 | 98.99 |
| ^3B2u | 3 | 1.1086945 | 30.16911 | 243330.304 | 3.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6673569 | 18.15970 | 146467.905 | 97.12 |
| ^1B1g | 2 | 0.6684460 | 18.18934 | 146706.938 | 96.79 |
| ^1B1g | 3 | 1.1095043 | 30.19115 | 243508.049 | 0.25 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6521164 | 17.74499 | 143123.007 | 99.16 |
| ^3B1g | 2 | 0.6670742 | 18.15201 | 146405.869 | 99.06 |
| ^3B1g | 3 | 1.2002770 | 32.66120 | 263430.345 | 0.77 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4160542 | 11.32141 | 91313.339 | 96.96 |
| ^1B1u | 2 | 0.4376016 | 11.90775 | 96042.448 | 96.76 |
| ^1B1u | 3 | 1.0960515 | 29.82508 | 240555.505 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3877041 | 10.54996 | 85091.204 | 99.16 |
| ^3B1u | 2 | 0.4070395 | 11.07611 | 89334.843 | 99.09 |
| ^3B1u | 3 | 1.0657824 | 29.00141 | 233912.196 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3886293 | 10.57514 | 85294.277 | 96.99 |
| ^1B2g | 2 | 0.5346050 | 14.54734 | 117332.238 | 96.76 |
| ^1B2g | 3 | 1.0880452 | 29.60722 | 238798.326 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3719902 | 10.12237 | 81642.411 | 99.10 |
| ^3B2g | 2 | 0.5312486 | 14.45601 | 116595.591 | 98.99 |
| ^3B2g | 3 | 1.0694788 | 29.10200 | 234723.458 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3886293 | 10.57514 | 85294.277 | 96.99 |
| ^1B3g | 2 | 0.5346050 | 14.54734 | 117332.238 | 96.76 |
| ^1B3g | 3 | 1.0880452 | 29.60722 | 238798.326 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3719902 | 10.12237 | 81642.411 | 99.10 |
| ^3B3g | 2 | 0.5312486 | 14.45601 | 116595.591 | 98.99 |
| ^3B3g | 3 | 1.0694788 | 29.10200 | 234723.458 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4160544 | 11.32142 | 91313.386 | 96.96 |
| ^1Au | 2 | 0.4212081 | 11.46166 | 92444.495 | 97.09 |
| ^1Au | 3 | 1.1893460 | 32.36375 | 261031.267 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4070395 | 11.07611 | 89334.843 | 99.09 |
| ^3Au | 2 | 0.4227821 | 11.50448 | 92789.934 | 99.04 |
| ^3Au | 3 | 1.1421874 | 31.08050 | 250681.160 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0345146054
2 ^1Ag -196.9361558366
3 ^1Ag -196.5807372670
1 ^3Ag -197.0722326974
2 ^3Ag -197.0508449397
3 ^3Ag -196.6335863553
1 ^1B3u -197.3116922031
2 ^1B3u -196.7026753448
3 ^1B3u -196.5659561600
1 ^3B3u -197.3248133231
2 ^3B3u -196.7252982467
3 ^3B3u -196.5942657461
1 ^1B2u -197.3116922031
2 ^1B2u -196.7026753448
3 ^1B2u -196.5659561600
1 ^3B2u -197.3248133231
2 ^3B2u -196.7252982467
3 ^3B2u -196.5942657461
1 ^1B1g -197.0356033150
2 ^1B1g -197.0345141984
3 ^1B1g -196.5934558794
1 ^3B1g -197.0508437898
2 ^3B1g -197.0358859676
3 ^3B1g -196.5026832180
1 ^1B1u -197.2869060087
2 ^1B1u -197.2653586014
3 ^1B1u -196.6069086613
1 ^3B1u -197.3152561417
2 ^3B1u -197.2959206975
3 ^3B1u -196.6371778018
1 ^1B2g -197.3143308727
2 ^1B2g -197.1683551812
3 ^1B2g -196.6149149549
1 ^3B2g -197.3309699974
2 ^3B2g -197.1717115907
3 ^3B2g -196.6334814215
1 ^1B3g -197.3143308727
2 ^1B3g -197.1683551812
3 ^1B3g -196.6149149549
1 ^3B3g -197.3309699973
2 ^3B3g -197.1717115923
3 ^3B3g -196.6334814219
1 ^1Au -197.2869057938
2 ^1Au -197.2817520820
3 ^1Au -196.5136142213
1 ^3Au -197.2959206975
2 ^3Au -197.2801781446
3 ^3Au -196.5607727795
Total SCF energy: -197.1734811764
Total RSTAR energy: -197.7029601978
Total CC3 energy: -197.7148838042
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6695884 | 18.22043 | 146957.668 | 96.89 |
| ^1Ag | 2 | 0.7659571 | 20.84275 | 168108.146 | 95.73 |
| ^1Ag | 3 | 0.8663561 | 23.57475 | 190143.183 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6339397 | 17.25038 | 139133.682 | 99.09 |
| ^3Ag | 2 | 0.6543495 | 17.80576 | 143613.116 | 98.92 |
| ^3Ag | 3 | 0.9360333 | 25.47076 | 205435.559 | 1.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3924670 | 10.67957 | 86136.547 | 95.42 |
| ^1B3u | 2 | 0.8764854 | 23.85038 | 192366.310 | 0.17 |
| ^1B3u | 3 | 0.9865936 | 26.84658 | 216532.257 | 48.81 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3801983 | 10.34572 | 83443.874 | 98.56 |
| ^3B3u | 2 | 0.8586968 | 23.36633 | 188462.161 | 0.08 |
| ^3B3u | 3 | 0.8935672 | 24.31520 | 196115.330 | 2.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3924670 | 10.67957 | 86136.547 | 95.42 |
| ^1B2u | 2 | 0.8764854 | 23.85038 | 192366.310 | 0.17 |
| ^1B2u | 3 | 0.9865936 | 26.84658 | 216532.257 | 48.81 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3801983 | 10.34572 | 83443.874 | 98.56 |
| ^3B2u | 2 | 0.8586968 | 23.36633 | 188462.161 | 0.08 |
| ^3B2u | 3 | 0.8935672 | 24.31520 | 196115.330 | 2.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6690262 | 18.20513 | 146834.269 | 96.24 |
| ^1B1g | 2 | 0.6695869 | 18.22039 | 146957.337 | 95.82 |
| ^1B1g | 3 | 0.8663621 | 23.57491 | 190144.506 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6543494 | 17.80575 | 143613.093 | 98.92 |
| ^3B1g | 2 | 0.6687121 | 18.19658 | 146765.345 | 98.77 |
| ^3B1g | 3 | 0.8203528 | 22.32294 | 180046.626 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4177346 | 11.36714 | 91682.155 | 96.03 |
| ^1B1u | 2 | 0.4387538 | 11.93910 | 96295.322 | 95.68 |
| ^1B1u | 3 | 0.9539027 | 25.95701 | 209357.445 | 1.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3906663 | 10.63057 | 85741.347 | 98.89 |
| ^3B1u | 2 | 0.4094130 | 11.14069 | 89855.765 | 98.80 |
| ^3B1u | 3 | 0.9281728 | 25.25687 | 203710.385 | 2.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3895636 | 10.60057 | 85499.335 | 96.10 |
| ^1B2g | 2 | 0.5357167 | 14.57759 | 117576.235 | 95.59 |
| ^1B2g | 3 | 0.9544866 | 25.97290 | 209485.599 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3737129 | 10.16924 | 82020.495 | 98.82 |
| ^3B2g | 2 | 0.5330495 | 14.50501 | 116990.834 | 98.59 |
| ^3B2g | 3 | 0.9069911 | 24.68048 | 199061.527 | 0.33 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3895636 | 10.60057 | 85499.335 | 96.10 |
| ^1B3g | 2 | 0.5357167 | 14.57759 | 117576.235 | 95.59 |
| ^1B3g | 3 | 0.9544866 | 25.97290 | 209485.599 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3737129 | 10.16924 | 82020.495 | 98.82 |
| ^3B3g | 2 | 0.5330495 | 14.50501 | 116990.834 | 98.59 |
| ^3B3g | 3 | 0.9069911 | 24.68048 | 199061.528 | 0.33 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4177283 | 11.36696 | 91680.761 | 96.03 |
| ^1Au | 2 | 0.4230523 | 11.51184 | 92849.240 | 96.17 |
| ^1Au | 3 | 0.9165183 | 24.93973 | 201152.504 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4094209 | 11.14091 | 89857.498 | 98.80 |
| ^3Au | 2 | 0.4247497 | 11.55803 | 93221.789 | 98.72 |
| ^3Au | 3 | 0.8561723 | 23.29763 | 187908.105 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0452953933
2 ^1Ag -196.9489267274
3 ^1Ag -196.8485277064
1 ^3Ag -197.0809440971
2 ^3Ag -197.0605342961
3 ^3Ag -196.7788505142
1 ^1B3u -197.3224168138
2 ^1B3u -196.8383983952
3 ^1B3u -196.7282902376
1 ^3B3u -197.3346855358
2 ^3B3u -196.8561870069
3 ^3B3u -196.8213166035
1 ^1B2u -197.3224168138
2 ^1B2u -196.8383983952
3 ^1B2u -196.7282902376
1 ^3B2u -197.3346855358
2 ^3B2u -196.8561870069
3 ^3B2u -196.8213166035
1 ^1B1g -197.0458576434
2 ^1B1g -197.0452969012
3 ^1B1g -196.8485216812
1 ^3B1g -197.0605344010
2 ^3B1g -197.0461716845
3 ^3B1g -196.8945310058
1 ^1B1u -197.2971491651
2 ^1B1u -197.2761300292
3 ^1B1u -196.7609810883
1 ^3B1u -197.3242174792
2 ^3B1u -197.3054708086
3 ^3B1u -196.7867109893
1 ^1B2g -197.3253201685
2 ^1B2g -197.1791670545
3 ^1B2g -196.7603971757
1 ^3B2g -197.3411709292
2 ^3B2g -197.1818343396
3 ^3B2g -196.8078927407
1 ^1B3g -197.3253201685
2 ^1B3g -197.1791670545
3 ^1B3g -196.7603971757
1 ^3B3g -197.3411709292
2 ^3B3g -197.1818343396
3 ^3B3g -196.8078927406
1 ^1Au -197.2971555173
2 ^1Au -197.2918315332
3 ^1Au -196.7983655508
1 ^3Au -197.3054629161
2 ^3Au -197.2901340790
3 ^3Au -196.8587114743
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 153815.162 38571.454
Date and time (Linux) : Thu Jan 23 06:47:28 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 42 hours 43 minutes 39 seconds
Total wall time used in DALTON: 10 hours 42 minutes 53 seconds
Date and time (Linux) : Thu Jan 23 06:47:28 2020
Host name : nazare089.cluster
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