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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-27.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 20:06:08 2020
Host name : nazare085.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 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.35000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.391745 0.000000 1.000000 0.000000
IC 19.391745 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26061.55 MHz ( 0.869320 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.20 seconds
Total CPU time used in HERMIT: 2.35 seconds
Total wall time used in HERMIT: 0.80 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
-26.385499 -1.779386 -0.793208
Huckel EHT eigenvalues for symmetry : 2
-0.798092
Huckel EHT eigenvalues for symmetry : 3
-0.798092
Huckel EHT eigenvalues for symmetry : 5
-26.385199 -1.458405 -0.568703
Huckel EHT eigenvalues for symmetry : 6
-0.661908
Huckel EHT eigenvalues for symmetry : 7
-0.661908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.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 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -198.644451870 2.15D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001709
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.759497239 4.36D-01 -1.15D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999968
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.765537849 8.74D-02 -6.04D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001674
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.766136752 3.24D-02 -5.99D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000910
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.766188467 6.80D-03 -5.17D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001167
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.766190754 7.88D-04 -2.29D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001115
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.766190796 8.17D-05 -4.25D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001118
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.766190797 8.78D-06 -4.55D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001117
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.766190797 8.26D-07 -7.39D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.766190796802 8.26D-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 -26.42935165 -1.75617438 -0.74484598 0.45466481 0.65837485
1.43650930 1.93499264 1.99199858 2.27445684 4.00973612
4.13282117 5.07880152 5.20339896 5.29546335 6.41695953
11.13962219 11.62549239 11.62679837 11.91403510 14.29516963
14.69971196 14.89412756 14.98643438
2 B3u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340
4.41668967 5.11655283 5.39917725 11.38523233 11.82981048
14.28688435 14.80932546 15.12366513 15.28633982 31.29614106
33.82451888
3 B2u -0.80736319 0.55159144 1.40960006 2.07538458 4.11350340
4.41668967 5.11655283 5.39917725 11.38523233 11.82981048
14.28688435 14.80932546 15.12366513 15.28633982 31.29614106
33.82451888
4 B1g 1.43650930 4.13282117 5.20339896 11.62549239 11.91403510
14.89412756 14.98643438 31.19510557
5 B1u -26.42911475 -1.50153724 0.07467061 0.53054810 0.90083909
1.72372208 2.01791540 2.34105235 3.37462030 4.88908382
5.09480579 5.38196215 5.39126585 6.07527153 7.50326836
11.29522066 11.92100998 12.13474554 12.79958898 14.49014325
14.90753776 15.42227976
6 B2g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461
5.21535081 5.29845959 6.14150083 11.92733036 12.65526654
14.38941038 14.90659581 15.19954726 16.21955440 31.53577390
34.17303447
7 B3g -0.66937774 0.66232865 2.11172203 2.34418606 4.56481461
5.21535081 5.29845959 6.14150083 11.92733036 12.65526654
14.38941038 14.90659581 15.19954726 16.21955440 31.53577390
34.17303447
8 Au 1.72372208 4.88908382 5.38196215 11.92100998 12.13474554
14.90753776 15.42227976 31.36817394
E(LUMO) : 0.07467061 au (symmetry 5)
- E(HOMO) : -0.66937774 au (symmetry 7)
------------------------------------------
gap : 0.74404835 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.574 0.355
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.766190796802
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -228.766190796802
@ Final gradient norm: 0.000000826177
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.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 0.7082 -0.0058 0.0029 0.0874 -0.0223 -0.0000 0.1370
2 F :s 0.0042 0.6505 0.1616 0.0568 -0.0454 -0.0000 0.9164
3 F :s -0.0001 0.0017 -0.0053 -0.8673 0.2358 -0.0000 -1.3160
4 F :s -0.0014 0.0049 -0.0048 0.0440 0.0189 0.0000 1.7100
5 F :s -0.0018 -0.0304 0.1003 3.1051 -0.5251 0.0000 1.7349
6 F :pz -0.0047 -0.0817 0.6352 -0.0872 -0.2437 0.0000 0.0443
7 F :pz 0.0023 -0.0035 -0.0078 0.1085 0.6072 -0.0000 0.6079
8 F :pz 0.0029 0.0039 0.0240 -0.5416 -2.7452 0.0000 -2.7812
9 F :pz 0.0011 0.0123 -0.0119 0.3030 1.3440 -0.0000 0.6196
10 F :dxx -0.0006 0.0013 0.0008 -0.0317 0.0067 -0.0036 -0.0423
11 F :dyy -0.0006 0.0013 0.0008 -0.0317 0.0067 0.0036 -0.0423
12 F :dzz -0.0001 0.0018 -0.0023 -0.0323 0.0108 0.0000 -0.0444
13 F :dxx 0.0013 -0.0019 0.0001 -0.0593 0.0161 -0.0272 -0.0728
14 F :dyy 0.0013 -0.0019 0.0001 -0.0593 0.0161 0.0272 -0.0728
15 F :dzz -0.0008 0.0006 -0.0026 -0.0607 0.0151 -0.0000 -0.1445
16 F :dxx 0.0001 0.0007 -0.0036 -0.5710 0.1563 -0.3511 -0.5331
17 F :dyy 0.0001 0.0007 -0.0036 -0.5710 0.1563 0.3511 -0.5331
18 F :dzz 0.0001 0.0072 -0.0225 -0.5765 0.1723 -0.0000 -0.9922
19 F :fxxz -0.0001 0.0000 -0.0001 0.0031 0.0128 -0.0009 0.0113
20 F :fyyz -0.0001 0.0000 -0.0001 0.0031 0.0128 0.0009 0.0113
21 F :fzzz -0.0001 -0.0002 0.0007 0.0031 0.0121 -0.0000 0.0147
22 F :fxxz -0.0001 -0.0002 -0.0026 0.0572 0.2823 0.0096 0.3032
23 F :fyyz -0.0001 -0.0002 -0.0026 0.0572 0.2823 -0.0096 0.3032
24 F :fzzz -0.0002 -0.0026 0.0014 0.0563 0.2847 -0.0000 0.2781
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 0.0074 -0.0187
26 F :g500 -0.0003 0.0004 0.0002 -0.0213 0.0055 -0.0000 -0.0374
27 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 0.0068 -0.0269
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 0.0028 -0.0074 -0.0187
29 F :g500 -0.0001 0.0005 -0.0001 -0.0203 0.0035 -0.0068 -0.0269
30 F :g500 0.0000 0.0006 -0.0007 -0.0105 0.0034 0.0000 -0.0078
Orbital 8 9 10 11 12 13
1 F :s -0.1925 0.0094 0.0743 0.0000 -0.3745 -0.0000
2 F :s -1.0550 0.1333 0.0183 0.0000 -0.8211 -0.0000
3 F :s 1.9185 -0.1521 -1.3254 0.0000 5.0042 0.0000
4 F :s -1.8423 0.3349 2.3142 -0.0000 -8.0936 -0.0000
5 F :s -3.1804 -0.0857 0.5534 -0.0000 -2.6169 -0.0000
6 F :pz -0.0298 -0.7409 0.4642 0.0000 0.2997 0.0000
7 F :pz 0.4274 -1.6821 -0.5526 0.0000 -0.5612 -0.0000
8 F :pz -1.7632 6.8082 2.2946 -0.0000 3.0525 -0.0000
9 F :pz 0.5518 -0.6971 -0.2843 -0.0000 -0.3262 -0.0000
10 F :dxx 0.0649 -0.0023 -0.0558 -0.0025 0.1541 0.0738
11 F :dyy 0.0649 -0.0023 -0.0558 0.0025 0.1541 -0.0738
12 F :dzz 0.0623 -0.0022 0.0118 0.0000 0.1643 0.0000
13 F :dxx 0.1603 -0.0053 -0.0720 -0.0063 0.3764 0.0222
14 F :dyy 0.1603 -0.0053 -0.0720 0.0063 0.3764 -0.0222
15 F :dzz 0.0847 -0.0219 -0.1814 -0.0000 0.3584 -0.0000
16 F :dxx 1.2559 -0.0211 -0.2146 -0.0334 1.3167 -0.2344
17 F :dyy 1.2559 -0.0211 -0.2146 0.0334 1.3167 0.2344
18 F :dzz 0.7510 -0.1226 -0.4861 -0.0000 1.2991 0.0000
19 F :fxxz 0.0053 -0.0286 -0.0273 0.0344 -0.0336 0.0011
20 F :fyyz 0.0053 -0.0286 -0.0273 -0.0344 -0.0336 -0.0011
21 F :fzzz 0.0087 -0.0284 -0.0134 -0.0000 -0.0296 -0.0000
22 F :fxxz 0.1931 -0.7359 -0.2179 -0.3502 -0.4316 -0.0250
23 F :fyyz 0.1931 -0.7359 -0.2179 0.3502 -0.4316 0.0250
24 F :fzzz 0.1848 -0.7719 -0.4776 0.0000 -0.4758 0.0000
25 F :g500 0.0195 -0.0032 -0.0290 -0.0014 0.0544 0.0478
26 F :g500 0.0390 -0.0063 -0.0581 -0.0000 0.1088 -0.0000
27 F :g500 0.0453 0.0027 -0.0064 0.0041 0.1129 0.0495
28 F :g500 0.0195 -0.0032 -0.0290 0.0014 0.0544 -0.0478
29 F :g500 0.0453 0.0027 -0.0064 -0.0041 0.1129 -0.0495
30 F :g500 0.0287 0.0022 0.0226 0.0000 0.0605 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6872 0.3413 -0.1695 -0.7073 -0.0727 -0.0000 -0.5810
2 F :px -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612
3 F :px 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624
4 F :px -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708
5 F :dxz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220
6 F :dxz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226
7 F :dxz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048
8 F :fxxx 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712
9 F :fxyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712
10 F :fxzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762
11 F :fxxx -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432
12 F :fxyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432
13 F :fxzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771
14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143
15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143
16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100
Orbital 8 9 10 11
1 F :px 0.0516 0.4032 0.0000 5.3019
2 F :px -0.0827 -0.3062 -0.0000 -2.5203
3 F :px 0.6528 -0.0456 -0.0000 -5.8087
4 F :px -0.0672 -0.1055 -0.0000 -1.0764
5 F :dxz 0.1464 0.0177 0.0000 -0.0170
6 F :dxz 0.0489 0.1244 -0.0000 0.2273
7 F :dxz -0.4428 0.0021 -0.0000 -0.0012
8 F :fxxx -0.0096 0.0117 -0.0009 0.0549
9 F :fxyy -0.0096 0.0117 0.0028 0.0549
10 F :fxzz -0.0133 -0.0011 0.0000 0.0063
11 F :fxxx -0.1369 -0.0066 -0.0019 0.5628
12 F :fxyy -0.1369 -0.0066 0.0056 0.5628
13 F :fxzz -0.0128 -0.0488 0.0000 0.5743
14 F :g500 0.0884 0.1464 -0.1441 -0.0423
15 F :g500 0.0884 0.1464 0.4324 -0.0423
16 F :g500 0.1015 -0.2259 0.0000 -0.0107
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6872 0.3413 -0.1695 -0.7073 -0.0727 0.0000 -0.5810
2 F :py -0.0059 -0.5017 -0.1218 -1.6153 0.3273 -0.0000 1.2612
3 F :py 0.0019 2.3817 0.5411 6.9707 -1.6327 0.0000 -6.8624
4 F :py -0.0194 -1.0926 -0.0700 -0.6739 0.2055 -0.0000 0.6708
5 F :dyz -0.0015 0.0001 -0.0093 0.0021 -0.0314 -0.0000 0.0220
6 F :dyz -0.0029 -0.0031 -0.0557 0.0073 0.0322 0.0000 0.0226
7 F :dyz -0.0110 -0.0227 -0.6205 0.1504 0.1863 0.0000 -0.1048
8 F :fxxy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 -0.0420 0.0712
9 F :fyyy 0.0001 -0.0124 -0.0034 -0.0315 0.0217 0.0140 0.0712
10 F :fyzz 0.0008 -0.0113 0.0002 -0.0322 -0.0217 -0.0000 0.0762
11 F :fxxy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 0.4491 1.0432
12 F :fyyy -0.0011 -0.2474 -0.0559 -0.7549 0.1149 -0.1497 1.0432
13 F :fyzz 0.0031 -0.2510 -0.0669 -0.7589 0.6268 -0.0000 0.9771
14 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 -0.0035 0.0143
15 F :g500 -0.0001 0.0008 0.0110 -0.0025 -0.0240 0.0012 0.0143
16 F :g500 -0.0004 0.0012 0.0119 -0.0012 -0.0326 -0.0000 0.0100
Orbital 8 9 10 11
1 F :py 0.0516 0.4032 0.0000 5.3019
2 F :py -0.0827 -0.3062 -0.0000 -2.5203
3 F :py 0.6528 -0.0456 -0.0000 -5.8087
4 F :py -0.0672 -0.1055 -0.0000 -1.0764
5 F :dyz 0.1464 0.0177 0.0000 -0.0170
6 F :dyz 0.0489 0.1244 -0.0000 0.2273
7 F :dyz -0.4428 0.0021 -0.0000 -0.0012
8 F :fxxy -0.0096 0.0117 0.0028 0.0549
9 F :fyyy -0.0096 0.0117 -0.0009 0.0549
10 F :fyzz -0.0133 -0.0011 0.0000 0.0063
11 F :fxxy -0.1369 -0.0066 0.0056 0.5628
12 F :fyyy -0.1369 -0.0066 -0.0019 0.5628
13 F :fyzz -0.0128 -0.0488 0.0000 0.5743
14 F :g500 0.0884 0.1464 0.4324 -0.0423
15 F :g500 0.0884 0.1464 -0.1441 -0.0423
16 F :g500 0.1015 -0.2259 0.0000 -0.0107
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0072 0.0050 0.1476 -0.0101 0.0000 -0.1814 0.0027
2 F :dxy 0.0544 0.0126 0.0444 0.0542 -0.0000 4.0153 0.0539
3 F :dxy 0.7021 0.0667 -0.4688 -0.0188 -0.0000 0.1070 -0.0238
4 F :fxyz 0.0018 -0.0688 0.0022 0.0271 0.0000 -0.0174 0.8071
5 F :fxyz -0.0191 0.7003 -0.0500 0.0307 0.0000 0.0143 -0.3204
6 F :g500 -0.0149 0.0029 0.0956 -0.0818 -0.2041 -0.5079 -0.0014
7 F :g500 -0.0149 0.0029 0.0956 -0.0818 0.2041 -0.5079 -0.0014
8 F :g500 -0.0137 -0.0082 0.0990 0.4533 0.0000 -0.5117 -0.0312
Orbital 8
1 F :dxy -3.7849
2 F :dxy 15.3294
3 F :dxy -0.4324
6 F :g500 -1.6348
7 F :g500 -1.6348
8 F :g500 -1.6390
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0041 0.0014 0.0398 0.0889 0.0000 0.1174
2 F :s 0.0041 0.7071 -0.2170 0.0340 0.1359 0.0000 0.6984
3 F :s -0.0001 0.0096 -0.0170 -0.3747 -1.0975 0.0000 -1.1450
4 F :s -0.0014 0.0010 0.0328 0.2138 -1.0298 -0.0000 1.5256
5 F :s -0.0014 0.0059 -0.3505 0.3662 8.4613 0.0000 0.5820
6 F :pz -0.0047 0.0923 0.7011 -0.3811 0.0994 -0.0000 0.6240
7 F :pz 0.0027 -0.0006 0.0446 0.3442 -0.2920 -0.0000 0.8509
8 F :pz 0.0020 -0.0121 -0.2229 -1.7696 1.3639 0.0000 -4.0701
9 F :pz 0.0010 -0.0114 0.4300 1.5117 -2.7668 -0.0000 1.0058
10 F :dxx -0.0006 0.0022 -0.0019 -0.0146 -0.0328 -0.0029 -0.0380
11 F :dyy -0.0006 0.0022 -0.0019 -0.0146 -0.0328 0.0029 -0.0380
12 F :dzz -0.0001 0.0005 -0.0000 -0.0135 -0.0363 -0.0000 -0.0359
13 F :dxx 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 -0.0367 -0.0724
14 F :dyy 0.0013 -0.0009 -0.0018 -0.0251 -0.0766 0.0367 -0.0724
15 F :dzz -0.0008 -0.0001 0.0008 -0.0254 -0.0874 0.0000 -0.1014
16 F :dxx 0.0000 0.0048 -0.0009 -0.1852 -0.9665 -0.3948 -0.4486
17 F :dyy 0.0000 0.0048 -0.0009 -0.1852 -0.9665 0.3948 -0.4486
18 F :dzz 0.0003 0.0002 0.0009 -0.2975 -0.8975 -0.0000 -1.0084
19 F :fxxz -0.0001 -0.0000 0.0018 0.0116 -0.0059 0.0011 0.0279
20 F :fyyz -0.0001 -0.0000 0.0018 0.0116 -0.0059 -0.0011 0.0279
21 F :fzzz -0.0001 0.0002 0.0020 0.0090 -0.0045 -0.0000 0.0222
22 F :fxxz -0.0000 0.0005 0.0255 0.1775 -0.1328 -0.0085 0.4368
23 F :fyyz -0.0000 0.0005 0.0255 0.1775 -0.1328 0.0085 0.4368
24 F :fzzz -0.0001 0.0011 0.0270 0.1893 -0.1371 -0.0000 0.4717
25 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 0.0082 -0.0165
26 F :g500 -0.0003 0.0009 -0.0010 -0.0109 -0.0217 0.0000 -0.0331
27 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 0.0080 -0.0186
28 F :g500 -0.0002 0.0004 -0.0005 -0.0055 -0.0108 -0.0082 -0.0165
29 F :g500 -0.0001 0.0006 -0.0003 -0.0070 -0.0264 -0.0080 -0.0186
30 F :g500 0.0000 0.0001 0.0002 -0.0033 -0.0134 -0.0000 -0.0070
Orbital 8 9 10 11 12
1 F :s 0.1982 -0.0618 -0.0000 0.2041 -0.0000
2 F :s 1.1374 -0.3312 -0.0000 0.3828 0.0000
3 F :s -2.3051 1.1908 -0.0000 -2.8661 0.0000
4 F :s 0.9190 -1.5634 0.0000 4.7666 -0.0000
5 F :s 8.8956 -0.0093 -0.0000 0.9717 -0.0000
6 F :pz -0.1691 0.0287 -0.0000 -0.3281 -0.0000
7 F :pz -0.4135 3.2936 -0.0000 0.7410 0.0000
8 F :pz 1.9059 -12.8741 0.0000 -4.8089 -0.0000
9 F :pz -2.1769 -0.0174 0.0000 0.7353 0.0000
10 F :dxx -0.0681 0.0311 -0.0251 -0.1055 -0.0752
11 F :dyy -0.0681 0.0311 0.0251 -0.1055 0.0752
12 F :dzz -0.0658 0.0068 0.0000 -0.0496 0.0000
13 F :dxx -0.1876 0.0473 -0.0083 -0.2186 -0.0056
14 F :dyy -0.1876 0.0473 0.0083 -0.2186 0.0056
15 F :dzz -0.1392 0.1970 0.0000 -0.2032 -0.0000
16 F :dxx -1.7996 0.2819 0.0459 -0.6308 0.2868
17 F :dyy -1.7996 0.2819 -0.0459 -0.6308 -0.2868
18 F :dzz -1.1662 2.0771 -0.0000 -0.9822 0.0000
19 F :fxxz -0.0099 0.0262 -0.0280 0.0638 0.0111
20 F :fyyz -0.0099 0.0262 0.0280 0.0638 -0.0111
21 F :fzzz -0.0064 0.0258 -0.0000 0.0547 0.0000
22 F :fxxz -0.1927 1.2684 0.3628 0.7263 -0.1518
23 F :fyyz -0.1927 1.2684 -0.3628 0.7263 0.1518
24 F :fzzz -0.2044 1.2871 -0.0000 0.7607 0.0000
25 F :g500 -0.0210 0.0198 -0.0169 -0.0430 -0.0477
26 F :g500 -0.0419 0.0397 -0.0000 -0.0859 -0.0000
27 F :g500 -0.0569 0.0079 -0.0117 -0.0447 -0.0525
28 F :g500 -0.0210 0.0198 0.0169 -0.0430 0.0477
29 F :g500 -0.0569 0.0079 0.0117 -0.0447 0.0525
30 F :g500 -0.0308 -0.0095 0.0000 -0.0082 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908
2 F :px -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094
3 F :px -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009
4 F :px 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402
5 F :dxz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460
6 F :dxz -0.0002 0.0012 0.0877 0.0676 -0.0000 -0.0018 -0.0064
7 F :dxz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585
8 F :fxxx 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191
9 F :fxyy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191
10 F :fxzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335
11 F :fxxx 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044
12 F :fxyy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044
13 F :fxzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410
14 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942
15 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942
16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849
Orbital 8 9 10 11
1 F :px -0.0113 0.0000 0.7873 5.2127
2 F :px 0.5608 -0.0000 -0.3622 -2.3727
3 F :px -2.1285 -0.0000 -1.0958 -6.0476
4 F :px -0.0679 -0.0000 -0.1697 -0.9691
5 F :dxz -0.1006 0.0000 0.0195 0.0029
6 F :dxz 0.0752 -0.0000 -0.0643 -0.2471
7 F :dxz 0.9812 -0.0000 0.1893 -0.0169
8 F :fxxx -0.0025 0.0029 0.0486 0.0261
9 F :fxyy -0.0025 -0.0087 0.0486 0.0261
10 F :fxzz 0.0397 0.0000 -0.0962 0.0895
11 F :fxxx 0.3820 0.0002 0.1153 0.5969
12 F :fxyy 0.3820 -0.0006 0.1153 0.5969
13 F :fxzz -0.3336 0.0000 0.0393 0.5881
14 F :g500 -0.0601 -0.1445 -0.1611 0.0523
15 F :g500 -0.0601 0.4335 -0.1611 0.0523
16 F :g500 -0.0828 0.0000 0.2144 0.0072
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7469 -0.3051 -0.4228 0.5117 0.0000 0.6434 -0.0908
2 F :py -0.0032 0.5719 -1.0838 1.5220 -0.0000 -1.4630 0.5094
3 F :py -0.0049 -2.6489 4.6748 -6.3454 0.0000 7.4395 -2.6009
4 F :py 0.0119 1.6500 -1.0085 0.5686 0.0000 -0.8595 0.4402
5 F :dyz -0.0000 0.0025 0.0008 -0.0026 0.0000 0.0332 0.1460
6 F :dyz -0.0002 0.0012 0.0877 0.0676 0.0000 -0.0018 -0.0064
7 F :dyz 0.0019 -0.0059 0.7927 0.7153 -0.0000 -0.1660 -0.4585
8 F :fxxy 0.0002 0.0125 -0.0200 0.0254 -0.0403 -0.0715 0.0191
9 F :fyyy 0.0002 0.0125 -0.0200 0.0254 0.0134 -0.0715 0.0191
10 F :fyzz 0.0007 0.0120 -0.0210 0.0256 -0.0000 -0.0664 0.0335
11 F :fxxy 0.0003 0.2734 -0.5023 0.6794 0.4555 -1.0752 0.4044
12 F :fyyy 0.0003 0.2734 -0.5023 0.6794 -0.1518 -1.0752 0.4044
13 F :fyzz 0.0011 0.2712 -0.4865 0.6978 -0.0000 -1.1366 0.1410
14 F :g500 0.0000 0.0010 -0.0176 -0.0163 0.0011 0.0244 0.0942
15 F :g500 0.0000 0.0010 -0.0176 -0.0163 -0.0004 0.0244 0.0942
16 F :g500 0.0001 0.0015 -0.0160 -0.0131 0.0000 0.0161 0.0849
Orbital 8 9 10 11
1 F :py -0.0113 0.0000 0.7873 5.2127
2 F :py 0.5608 -0.0000 -0.3622 -2.3727
3 F :py -2.1285 -0.0000 -1.0958 -6.0476
4 F :py -0.0679 -0.0000 -0.1697 -0.9691
5 F :dyz -0.1006 0.0000 0.0195 0.0029
6 F :dyz 0.0752 -0.0000 -0.0643 -0.2471
7 F :dyz 0.9812 -0.0000 0.1893 -0.0169
8 F :fxxy -0.0025 -0.0087 0.0486 0.0261
9 F :fyyy -0.0025 0.0029 0.0486 0.0261
10 F :fyzz 0.0397 0.0000 -0.0962 0.0895
11 F :fxxy 0.3820 -0.0006 0.1153 0.5969
12 F :fyyy 0.3820 0.0002 0.1153 0.5969
13 F :fyzz -0.3336 0.0000 0.0393 0.5881
14 F :g500 -0.0601 0.4335 -0.1611 0.0523
15 F :g500 -0.0601 -0.1445 -0.1611 0.0523
16 F :g500 -0.0828 0.0000 0.2144 0.0072
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0058 -0.0502 0.1504 0.0000 0.0050 -0.1924 0.0473
2 F :dxy 0.0735 -0.0165 0.0112 -0.0000 -0.0935 4.0040 -0.7762
3 F :dxy 0.7896 0.0917 -0.5735 -0.0000 0.0394 0.1280 -0.0790
4 F :fxyz -0.0022 -0.0560 -0.0222 -0.0000 -0.0650 -0.1453 -0.8142
5 F :fxyz 0.0169 0.7257 0.3037 0.0000 -0.0260 0.0558 0.4131
6 F :g500 -0.0165 -0.0338 0.0954 -0.2041 -0.0691 -0.5076 0.1093
7 F :g500 -0.0165 -0.0338 0.0954 0.2041 -0.0691 -0.5076 0.1093
8 F :g500 -0.0160 -0.0234 0.1050 0.0000 0.4734 -0.5050 0.0483
Orbital 8
1 F :dxy -3.7926
2 F :dxy 15.3429
3 F :dxy -0.4740
5 F :fxyz 0.0102
6 F :g500 -1.6348
7 F :g500 -1.6348
8 F :g500 -1.6324
Total CPU time used in SIRIUS : 0.59 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4294
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4291
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 : -199.3422483928463862
Iter. 1: Coupled cluster CC2 energy : -199.3422142548059810
Iter. 2: Coupled cluster CC2 energy : -199.3497056676419845
Iter. 3: Coupled cluster CC2 energy : -199.3511797307857591
Iter. 4: Coupled cluster CC2 energy : -199.3510884532141176
Iter. 5: Coupled cluster CC2 energy : -199.3510749081308404
Iter. 6: Coupled cluster CC2 energy : -199.3510855964672999
Iter. 7: Coupled cluster CC2 energy : -199.3510853081368452
Iter. 8: Coupled cluster CC2 energy : -199.3510853115585064
CC2 energy converged to within 0.10D-07 is -199.351085311559
Final 2-norm of the CC vector function: 6.54060619D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7661907968
Total MP2 energy: -199.3422483928
Total CC2 energy: -199.3510853116
+--------------------------------------------+
! 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. 28
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8840644868 24.0566184170
2 0.8865147257 24.1232928083
3 0.8973810708 24.4189810991
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.467020824746555
@@ 1 2 -198.464570585875720
@@ 1 3 -198.453704240803376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4948 %
Double Excitation Contribution : 5.5052 %
||T1||/||T2|| : 4.1430
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 | | 0.767807 |
| 2 2 | 1 1 | 55 | | 0.362228 |
| 3 3 | 1 1 | 70 | | 0.362228 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.064482 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.083304 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.083304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0537 %
Double Excitation Contribution : 4.9463 %
||T1||/||T2|| : 4.3837
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 | | 0.639741 |
| 3 3 | 1 1 | 70 | | -0.639741 |
| 6 6 | 1 1 | 113 | | -0.253588 |
| 7 7 | 1 1 | 128 | | 0.253588 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.102710 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.102710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0718 %
Double Excitation Contribution : 6.9282 %
||T1||/||T2|| : 3.6652
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 | | 0.527995 |
| 2 2 | 1 1 | 55 | | -0.349638 |
| 3 3 | 1 1 | 70 | | -0.349638 |
| 6 6 | 1 1 | 113 | | -0.438949 |
| 7 7 | 1 1 | 128 | | -0.438949 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.086585 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.086585 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.091025 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.091025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052643
--------------------------
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. 28
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8265193405 22.4907353325
2 0.8642660956 23.5178767867
3 0.8646943770 23.5295309175
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.524565971014965
@@ 1 2 -198.486819215969518
@@ 1 3 -198.486390934529680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7740 %
Double Excitation Contribution (+/-): 0.5231 % / 0.7029 %
||T1||/||T2|| : 8.9757
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 | | 0.502687 |
| 3 3 | 1 1 | 70 | | 0.502687 |
| 5 5 | 1 1 | 85 | | -0.222185 |
| 6 6 | 1 1 | 113 | | -0.432293 |
| 7 7 | 1 1 | 128 | | -0.432293 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.024203 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.024203 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.034577 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.034577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4869 %
Double Excitation Contribution (+/-): 0.5086 % / 1.0045 %
||T1||/||T2|| : 8.0679
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 | | 0.567811 |
| 3 3 | 1 1 | 70 | | -0.567811 |
| 6 6 | 1 1 | 113 | | -0.408068 |
| 7 7 | 1 1 | 128 | | 0.408068 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.034677 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.034677 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038796 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038796 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.024954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7346 %
Double Excitation Contribution (+/-): 0.3684 % / 0.8970 %
||T1||/||T2|| : 8.8333
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 | | 0.844259 |
| 5 5 | 1 1 | 85 | | -0.479817 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.030329 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.026420 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.029782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022498
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1682929239 4.5794834124
2 0.7420531298 20.1922928188
3 0.7886555139 21.4604081984
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.182792387647424
@@ 2 2 -198.609032181771653
@@ 2 3 -198.562429797643517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3780 %
Double Excitation Contribution : 4.6220 %
||T1||/||T2|| : 4.5426
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 | | 0.962855 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.141884 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.049498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195323
Printed all double excitations greater than 0.042998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6807 %
Double Excitation Contribution : 6.3193 %
||T1||/||T2|| : 3.8503
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 | | 0.952896 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135415 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.054706 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.056814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193578
Printed all double excitations greater than 0.050276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5063 %
Double Excitation Contribution : 7.4937 %
||T1||/||T2|| : 3.5135
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 | | 0.955519 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.056489 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.179254 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.060701 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.059878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192360
Printed all double excitations greater than 0.054749
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1229766790 3.3463656599
2 0.7269681883 19.7818106812
3 0.7727479983 21.0275426779
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.228108632603494
@@ 2 2 -198.624117123222135
@@ 2 3 -198.578337313305440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7117 %
Double Excitation Contribution (+/-): 0.3046 % / 0.9837 %
||T1||/||T2|| : 8.7533
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 | | 0.976634 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.059752 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.023092 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.025619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0376 %
Double Excitation Contribution (+/-): 0.6980 % / 1.2644 %
||T1||/||T2|| : 7.0682
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 | | 0.319605 |
| 5 6 | 2 1 | 82 | | 0.919906 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.059055 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.058762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5277 %
Double Excitation Contribution (+/-): 1.3767 % / 2.0956 %
||T1||/||T2|| : 5.2725
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 | | 0.924265 |
| 5 6 | 2 1 | 82 | | -0.284930 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.083989 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.044277 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.045514 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.094332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037268
*******************************************************************************
--------------------------
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. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1682929239 4.5794834124
2 0.7420531298 20.1922928188
3 0.7886555139 21.4604081984
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.182792387647453
@@ 3 2 -198.609032181771653
@@ 3 3 -198.562429797643517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3780 %
Double Excitation Contribution : 4.6220 %
||T1||/||T2|| : 4.5426
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 | | 0.962855 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.141884 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.049498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195323
Printed all double excitations greater than 0.042998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6807 %
Double Excitation Contribution : 6.3193 %
||T1||/||T2|| : 3.8503
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 | | 0.952896 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135415 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.054706 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.056814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193578
Printed all double excitations greater than 0.050276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5063 %
Double Excitation Contribution : 7.4937 %
||T1||/||T2|| : 3.5135
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 | | 0.955519 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.056489 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.179254 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.060701 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.059878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.192360
Printed all double excitations greater than 0.054749
*******************************************************************************
--------------------------
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. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1229766790 3.3463656599
2 0.7269681883 19.7818106812
3 0.7727479983 21.0275426779
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.228108632603522
@@ 3 2 -198.624117123222135
@@ 3 3 -198.578337313305440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7117 %
Double Excitation Contribution (+/-): 0.3046 % / 0.9837 %
||T1||/||T2|| : 8.7533
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 | | 0.976634 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.059752 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.023092 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.025619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0376 %
Double Excitation Contribution (+/-): 0.6980 % / 1.2644 %
||T1||/||T2|| : 7.0682
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 | | 0.319605 |
| 5 7 | 2 1 | 90 | | 0.919906 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.059055 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.058762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5277 %
Double Excitation Contribution (+/-): 1.3767 % / 2.0956 %
||T1||/||T2|| : 5.2725
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 | | 0.924265 |
| 5 7 | 2 1 | 90 | | -0.284930 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.083989 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.044277 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.045514 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.094332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037268
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8865152003 24.1233057230
2 0.8872836852 24.1442172622
3 0.8981309717 24.4393869427
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.464570111270916
@@ 4 2 -198.463801626320929
@@ 4 3 -198.452954339825851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5462 %
Double Excitation Contribution : 5.4538 %
||T1||/||T2|| : 4.1636
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 | | 0.637768 |
| 3 2 | 1 1 | 17 | | 0.638280 |
| 6 7 | 1 1 | 70 | | -0.252776 |
| 7 6 | 1 1 | 55 | | -0.253076 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.102471 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.102392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2314 %
Double Excitation Contribution : 4.7686 %
||T1||/||T2|| : 4.4688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.610922 |
| 3 2 | 1 1 | 17 | | 0.610749 |
| 6 7 | 1 1 | 70 | | 0.317628 |
| 7 6 | 1 1 | 55 | | -0.317550 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.093162 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.093186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3331 %
Double Excitation Contribution : 7.6669 %
||T1||/||T2|| : 3.4703
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 | | 0.215353 |
| 3 2 | 1 1 | 17 | | 0.215303 |
| 6 7 | 1 1 | 70 | | 0.643210 |
| 7 6 | 1 1 | 55 | | 0.643147 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.109283 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.109269 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.081450 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.081462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.192180
Printed all double excitations greater than 0.055378
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8642663034 23.5178824429
2 0.8872911902 24.1444214839
3 0.8969161696 24.4063304956
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.486819008109677
@@ 4 2 -198.463794121313839
@@ 4 3 -198.454169141941122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4869 %
Double Excitation Contribution (+/-): 0.5086 % / 1.0045 %
||T1||/||T2|| : 8.0679
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 | | 0.567803 |
| 3 2 | 1 1 | 17 | | 0.567815 |
| 6 7 | 1 1 | 70 | | -0.408064 |
| 7 6 | 1 1 | 55 | | -0.408076 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.034677 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.034677 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.038796 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.038796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.6350 % / 1.2641 %
||T1||/||T2|| : 7.1874
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 | | -0.625404 |
| 3 2 | 1 1 | 17 | | 0.625390 |
| 6 7 | 1 1 | 70 | | 0.311750 |
| 7 6 | 1 1 | 55 | | -0.311769 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.043320 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.043323 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.048129 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.048133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2461 %
Double Excitation Contribution (+/-): 1.5258 % / 2.2281 %
||T1||/||T2|| : 5.0635
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 | | 0.391262 |
| 3 2 | 1 1 | 17 | | 0.391217 |
| 6 7 | 1 1 | 70 | | 0.571289 |
| 7 6 | 1 1 | 55 | | 0.571238 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.050835 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.050841 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.049973 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.053643 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.049967 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.053637 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.054889 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.054895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196210
Printed all double excitations greater than 0.038750
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no.114
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5416150258 14.7380945615
2 0.7715419575 20.9947246398
3 0.8307175279 22.6049738225
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.809470285737518
@@ 5 2 -198.579543354052191
@@ 5 3 -198.520367783626284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5922 %
Double Excitation Contribution : 3.4078 %
||T1||/||T2|| : 5.3240
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 | | -0.256997 |
| 3 7 | 1 1 | 129 | | -0.256997 |
| 5 1 | 1 2 | 29 | | 0.892084 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078870 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.039192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196563
Printed all double excitations greater than 0.036920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3102 %
Double Excitation Contribution : 5.6898 %
||T1||/||T2|| : 4.0713
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 | | -0.684795 |
| 3 7 | 1 1 | 129 | | 0.684795 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.101956 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.101956 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.071554 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.071554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1773 %
Double Excitation Contribution : 6.8227 %
||T1||/||T2|| : 3.6955
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 | | 0.599104 |
| 3 7 | 1 1 | 129 | | 0.599104 |
| 5 1 | 1 2 | 29 | | 0.298721 |
| 5 1 | 2 2 | 30 | | 0.284244 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.110008 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.110008 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.067222 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.055492 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.055492 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.067222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193057
Printed all double excitations greater than 0.052241
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no.114
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2581487906 7.0245859234
2 0.7374863564 20.0680245927
3 0.7587264930 20.6459981122
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.092936520992680
@@ 5 2 -198.613598955192202
@@ 5 3 -198.592358818524986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5024 %
Double Excitation Contribution (+/-): 0.1290 % / 0.3686 %
||T1||/||T2|| : 14.1404
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 | | 0.975049 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014766 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1568 %
Double Excitation Contribution (+/-): 0.7962 % / 1.0470 %
||T1||/||T2|| : 7.2974
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 | | 0.685708 |
| 3 7 | 1 1 | 129 | | 0.685708 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.048823 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.048823 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.043540 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.043540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8987 %
Double Excitation Contribution (+/-): 0.7902 % / 1.3110 %
||T1||/||T2|| : 6.8257
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 | | 0.695100 |
| 3 7 | 1 1 | 129 | | -0.695100 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050397 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.050397 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.029319 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.029319 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.046682 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.046682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028991
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913528038 7.9281130854
2 0.6656602296 18.1135362601
3 0.8537122649 23.2306924454
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.059732507738431
@@ 6 2 -198.685425081990928
@@ 6 3 -198.497373046640519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9044 %
Double Excitation Contribution : 6.0956 %
||T1||/||T2|| : 3.9249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.956183 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.174790 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.057621 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0835 %
Double Excitation Contribution : 5.9165 %
||T1||/||T2|| : 3.9877
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 | | 0.960646 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.051453 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141371 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.059709 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9501 %
Double Excitation Contribution : 5.0499 %
||T1||/||T2|| : 4.3362
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 | | 0.649600 |
| 5 2 | 2 1 | 32 | | 0.714979 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.053576 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081940 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.059591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044944
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2569758145 6.9926676220
2 0.6531141582 17.7721402929
3 0.8441019379 22.9691821444
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.094109497021947
@@ 6 2 -198.697971153314285
@@ 6 3 -198.506983373666486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4916 %
Double Excitation Contribution (+/-): 0.3020 % / 1.2064 %
||T1||/||T2|| : 8.0805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.976524 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.071225 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.026693 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.027264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8030 %
Double Excitation Contribution (+/-): 0.8371 % / 1.3599 %
||T1||/||T2|| : 6.6721
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 | | 0.976454 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.069703 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.065045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9114 %
Double Excitation Contribution (+/-): 0.7474 % / 1.3412 %
||T1||/||T2|| : 6.8469
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 | | 0.613974 |
| 5 2 | 2 1 | 32 | | 0.762397 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.053483 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.048604 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.032289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028904
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913528038 7.9281130854
2 0.6656602296 18.1135362601
3 0.8537122649 23.2306924454
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.059732507738431
@@ 7 2 -198.685425081990957
@@ 7 3 -198.497373046640547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9044 %
Double Excitation Contribution : 6.0956 %
||T1||/||T2|| : 3.9249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.956183 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.174790 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.057621 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0835 %
Double Excitation Contribution : 5.9165 %
||T1||/||T2|| : 3.9877
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 | | 0.960646 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.051453 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141371 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.059709 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9501 %
Double Excitation Contribution : 5.0499 %
||T1||/||T2|| : 4.3362
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 | | 0.649600 |
| 5 3 | 2 1 | 40 | | 0.714979 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.053576 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081940 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.059591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044944
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2569758145 6.9926676220
2 0.6531141582 17.7721402929
3 0.8441019379 22.9691821444
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.094109497021947
@@ 7 2 -198.697971153314285
@@ 7 3 -198.506983373666486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4916 %
Double Excitation Contribution (+/-): 0.3020 % / 1.2064 %
||T1||/||T2|| : 8.0805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.976524 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.071225 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.026693 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.027264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8030 %
Double Excitation Contribution (+/-): 0.8371 % / 1.3599 %
||T1||/||T2|| : 6.6721
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 | | 0.976454 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.069703 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.065045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9114 %
Double Excitation Contribution (+/-): 0.7474 % / 1.3412 %
||T1||/||T2|| : 6.8469
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 | | 0.613974 |
| 5 3 | 2 1 | 40 | | 0.762397 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.053483 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.048604 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.032289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028904
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7715420952 20.9947283867
2 0.7732033207 21.0399326309
3 1.0122395658 27.5444397378
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.579543216355233
@@ 8 2 -198.577881990899812
@@ 8 3 -198.338845745747761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3103 %
Double Excitation Contribution : 5.6897 %
||T1||/||T2|| : 4.0713
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 | | 0.684753 |
| 3 6 | 1 1 | 55 | | 0.684837 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.101963 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.101950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4753 %
Double Excitation Contribution : 5.5247 %
||T1||/||T2|| : 4.1353
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 | | 0.685221 |
| 3 6 | 1 1 | 55 | | -0.685152 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.102005 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.102015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194397
Printed all double excitations greater than 0.047009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5658 %
Double Excitation Contribution : 7.4342 %
||T1||/||T2|| : 3.5286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.678806 |
| 7 2 | 1 1 | 17 | | 0.679318 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.127383 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.127280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192422
Printed all double excitations greater than 0.054532
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7587281636 20.6460435717
2 0.7733714825 21.0445085475
3 1.0042447498 27.3268897285
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.592357147917681
@@ 8 2 -198.577713829053067
@@ 8 3 -198.346840561727760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8988 %
Double Excitation Contribution (+/-): 0.7902 % / 1.3110 %
||T1||/||T2|| : 6.8258
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 | | 0.695134 |
| 3 6 | 1 1 | 55 | | 0.695067 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.050393 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.050399 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.046679 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.046684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7126 %
Double Excitation Contribution (+/-): 0.8536 % / 1.4338 %
||T1||/||T2|| : 6.5359
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 | | -0.696807 |
| 3 6 | 1 1 | 55 | | 0.696861 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051877 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.051874 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.048083 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.048080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8509 %
Double Excitation Contribution (+/-): 1.2327 % / 1.9164 %
||T1||/||T2|| : 5.5457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.693553 |
| 7 2 | 1 1 | 17 | | 0.693591 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.059457 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.065299 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.059452 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.065294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035491
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 : -199.3510853115585064
Iter. 1: Coupled cluster CCSD energy : -199.3286712397897418
Iter. 2: Coupled cluster CCSD energy : -199.3381003885264136
Iter. 3: Coupled cluster CCSD energy : -199.3413148816115665
Iter. 4: Coupled cluster CCSD energy : -199.3415327905391337
Iter. 5: Coupled cluster CCSD energy : -199.3415937352313279
Iter. 6: Coupled cluster CCSD energy : -199.3415832273812498
Iter. 7: Coupled cluster CCSD energy : -199.3415758442947947
Iter. 8: Coupled cluster CCSD energy : -199.3415738418872536
Iter. 9: Coupled cluster CCSD energy : -199.3415724430433897
Iter. 10: Coupled cluster CCSD energy : -199.3415722689533141
Iter. 11: Coupled cluster CCSD energy : -199.3415720648075364
Iter. 12: Coupled cluster CCSD energy : -199.3415720747695730
CCSD energy converged to within 0.10D-07 is -199.341572074770
Final 2-norm of the CC vector function: 5.38898526D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7661907968
Total RSTAR energy: -199.3510853116
Total CCSD energy: -199.3415720748
+--------------------------------------------+
! 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 0.5001129986 13.6087669527
2 0.5065237016 13.7832110557
3 0.8692487138 23.6534607265
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.841459076190603
@@ 1 2 -198.835048373170167
@@ 1 3 -198.472323360921195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2600 %
Double Excitation Contribution : 99.7400 %
||T1||/||T2|| : 0.0511
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 | | -0.018580 |
| 3 3 | 1 1 | 70 | | 0.018580 |
| 6 6 | 1 1 | 113 | | -0.028316 |
| 7 7 | 1 1 | 128 | | 0.028316 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.585524 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.585524 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.327816 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.327816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.010199
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5515 %
Double Excitation Contribution : 99.4485 %
||T1||/||T2|| : 0.0745
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 | | 0.019604 |
| 3 3 | 1 1 | 70 | | 0.019604 |
| 5 5 | 1 1 | 85 | | -0.051719 |
| 6 6 | 1 1 | 113 | | 0.028783 |
| 7 7 | 1 1 | 128 | | 0.028783 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.577293 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.577293 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.339378 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.014853
Printed all double excitations greater than 0.199448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6741 %
Double Excitation Contribution : 27.3259 %
||T1||/||T2|| : 1.6308
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 | | 0.524605 |
| 5 5 | 1 1 | 85 | | 0.635965 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.110437 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.394177 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.182979 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.118039 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.118039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.170498
Printed all double excitations greater than 0.104548
--------------------------
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 0.8254388691 22.4613342092
2 0.8583996234 23.3582419571
3 0.8671618228 23.5966735327
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.516133205658150
@@ 1 2 -198.483172451401742
@@ 1 3 -198.474410251958716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7011 %
Double Excitation Contribution (+/-): 0.3848 % / 0.9141 %
||T1||/||T2|| : 8.7173
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 | | -0.217667 |
| 2 2 | 1 1 | 55 | | 0.487914 |
| 3 3 | 1 1 | 70 | | 0.487914 |
| 5 5 | 1 1 | 85 | | -0.263030 |
| 6 6 | 1 1 | 113 | | -0.431623 |
| 7 7 | 1 1 | 128 | | -0.431623 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.037829 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.037829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4545 %
Double Excitation Contribution (+/-): 0.2486 % / 1.2969 %
||T1||/||T2|| : 7.9814
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 | | 0.793794 |
| 5 5 | 1 1 | 85 | | -0.562744 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.044844 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.043697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5947 %
Double Excitation Contribution (+/-): 0.3011 % / 1.1042 %
||T1||/||T2|| : 8.3762
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 | | 0.538244 |
| 3 3 | 1 1 | 70 | | -0.538244 |
| 6 6 | 1 1 | 113 | | -0.446258 |
| 7 7 | 1 1 | 128 | | 0.446258 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.037599 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.037599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023709
*******************************************************************************
--------------------------
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 0.1640397277 4.4637480550
2 0.7598185609 20.6757147914
3 0.8160260499 22.2051983685
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.177532347109803
@@ 2 2 -198.581753513836702
@@ 2 3 -198.525546024892748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3155 %
Double Excitation Contribution : 6.6845 %
||T1||/||T2|| : 3.7363
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 | | 0.951348 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.197496 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193200
Printed all double excitations greater than 0.051709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8915 %
Double Excitation Contribution : 5.1085 %
||T1||/||T2|| : 4.3099
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 | | 0.287119 |
| 5 6 | 2 1 | 82 | | 0.915806 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.100498 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.053526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194825
Printed all double excitations greater than 0.045204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5183 %
Double Excitation Contribution : 8.4817 %
||T1||/||T2|| : 3.2848
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 | | 0.908248 |
| 5 6 | 2 1 | 82 | | -0.259662 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.071686 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.074842 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.193430 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.062059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058247
*******************************************************************************
--------------------------
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 0.1193642259 3.2480658112
2 0.7369660344 20.0538659115
3 0.8030943286 21.8533083332
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.222207848893532
@@ 2 2 -198.604606040378087
@@ 2 3 -198.538477746139876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.2020 % / 1.3381 %
||T1||/||T2|| : 7.9958
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 | | 0.974035 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.078169 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025601 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.029126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4096 %
Double Excitation Contribution (+/-): 0.3756 % / 1.2148 %
||T1||/||T2|| : 7.8662
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 | | 0.475427 |
| 5 6 | 2 1 | 82 | | 0.849274 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.031147 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036711 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.047225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8512 %
Double Excitation Contribution (+/-): 0.8253 % / 2.3235 %
||T1||/||T2|| : 5.5460
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 | | 0.840392 |
| 1 2 | 2 1 | 32 | | -0.205960 |
| 5 6 | 2 1 | 82 | | -0.455235 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.059984 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.040464 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.036911 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.043716 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.098901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035490
*******************************************************************************
--------------------------
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 0.1640397277 4.4637480550
2 0.7598185609 20.6757147914
3 0.8160260499 22.2051983685
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.177532347109803
@@ 3 2 -198.581753513836702
@@ 3 3 -198.525546024892748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3155 %
Double Excitation Contribution : 6.6845 %
||T1||/||T2|| : 3.7363
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 | | 0.951348 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.197496 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193200
Printed all double excitations greater than 0.051709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8915 %
Double Excitation Contribution : 5.1085 %
||T1||/||T2|| : 4.3099
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 | | 0.287119 |
| 5 7 | 2 1 | 90 | | 0.915806 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.100498 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.053526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194825
Printed all double excitations greater than 0.045204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5183 %
Double Excitation Contribution : 8.4817 %
||T1||/||T2|| : 3.2848
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 | | 0.908248 |
| 5 7 | 2 1 | 90 | | -0.259662 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.071686 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.074842 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.193430 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.062059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058247
*******************************************************************************
--------------------------
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 0.1193642259 3.2480658112
2 0.7369660344 20.0538659115
3 0.8030943286 21.8533083332
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.222207848893532
@@ 3 2 -198.604606040378087
@@ 3 3 -198.538477746139876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.2020 % / 1.3381 %
||T1||/||T2|| : 7.9958
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 | | 0.974035 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.078169 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025601 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.029126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4096 %
Double Excitation Contribution (+/-): 0.3756 % / 1.2148 %
||T1||/||T2|| : 7.8662
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 | | 0.475427 |
| 5 7 | 2 1 | 90 | | 0.849274 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.031147 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036711 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.047225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8512 %
Double Excitation Contribution (+/-): 0.8253 % / 2.3235 %
||T1||/||T2|| : 5.5460
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 | | 0.840392 |
| 1 3 | 2 1 | 40 | | -0.205960 |
| 5 7 | 2 1 | 90 | | -0.455235 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.059984 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.040464 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.036911 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.043716 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.098901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035490
*******************************************************************************
--------------------------
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 0.5001118261 13.6087350487
2 0.8914441339 24.2574288284
3 0.8925328311 24.2870537876
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.841460248641852
@@ 4 2 -198.450127940902206
@@ 4 3 -198.449039243649651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1368 %
Double Excitation Contribution : 99.8632 %
||T1||/||T2|| : 0.0370
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 | | -0.013474 |
| 3 2 | 1 1 | 17 | | -0.013474 |
| 6 7 | 1 1 | 70 | | -0.020537 |
| 7 6 | 1 1 | 55 | | -0.020537 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.849227 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.475478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.007397
Printed all double excitations greater than 0.199863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6000 %
Double Excitation Contribution : 5.4000 %
||T1||/||T2|| : 4.1855
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 | | 0.535952 |
| 3 2 | 1 1 | 17 | | 0.535952 |
| 6 7 | 1 1 | 70 | | -0.428436 |
| 7 6 | 1 1 | 55 | | -0.428436 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.060263 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.074942 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.074941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4921 %
Double Excitation Contribution : 4.5079 %
||T1||/||T2|| : 4.6025
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 | | -0.531202 |
| 3 2 | 1 1 | 17 | | 0.531202 |
| 6 7 | 1 1 | 70 | | 0.438838 |
| 7 6 | 1 1 | 55 | | -0.438838 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.074026 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.074026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042464
*******************************************************************************
--------------------------
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 0.4885613584 13.2944308344
2 0.8671599130 23.5966215636
3 0.8894443957 24.2030131837
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.853010716338844
@@ 4 2 -198.474412161786915
@@ 4 3 -198.452127679109907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5112 %
Double Excitation Contribution (+/-): 0.1231 % / 99.3657 %
||T1||/||T2|| : 0.0717
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 | | 0.023096 |
| 3 2 | 1 1 | 17 | | -0.023096 |
| 6 7 | 1 1 | 70 | | 0.041183 |
| 7 6 | 1 1 | 55 | | -0.041183 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.869480 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.430701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.014299
Printed all double excitations greater than 0.199488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5946 %
Double Excitation Contribution (+/-): 0.3016 % / 1.1038 %
||T1||/||T2|| : 8.3758
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 | | 0.538252 |
| 3 2 | 1 1 | 17 | | 0.538255 |
| 6 7 | 1 1 | 70 | | -0.446246 |
| 7 6 | 1 1 | 55 | | -0.446246 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.037571 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.037571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7410 %
Double Excitation Contribution (+/-): 0.2833 % / 1.9756 %
||T1||/||T2|| : 6.5778
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 | | -0.543289 |
| 3 2 | 1 1 | 17 | | 0.543289 |
| 6 7 | 1 1 | 70 | | 0.436634 |
| 7 6 | 1 1 | 55 | | -0.436633 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.032923 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.074462 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.037463 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.037463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030060
*******************************************************************************
--------------------------
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 0.5391917490 14.6721538443
2 0.7878931322 21.4396627369
3 0.8589633824 23.3735826212
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.802380325789926
@@ 5 2 -198.553678942560452
@@ 5 3 -198.482608692355626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1066 %
Double Excitation Contribution : 4.8934 %
||T1||/||T2|| : 4.4086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.246534 |
| 3 7 | 1 1 | 129 | | -0.246534 |
| 5 1 | 1 2 | 29 | | 0.887638 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.109462 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.060985 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.060985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8958 %
Double Excitation Contribution : 5.1042 %
||T1||/||T2|| : 4.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.683569 |
| 3 7 | 1 1 | 129 | | 0.683569 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091558 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091558 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061521 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.061521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194829
Printed all double excitations greater than 0.045185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5649 %
Double Excitation Contribution : 6.4351 %
||T1||/||T2|| : 3.8131
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 | | 0.589299 |
| 3 7 | 1 1 | 129 | | 0.589299 |
| 5 1 | 1 2 | 29 | | 0.275604 |
| 5 1 | 2 2 | 30 | | 0.359331 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.095380 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.095380 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.065676 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.059907 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052982 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.052982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193458
Printed all double excitations greater than 0.050735
*******************************************************************************
--------------------------
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 0.2426594901 6.6031006176
2 0.5371989769 14.6179277580
3 0.5392218298 14.6729723862
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.098912584658478
@@ 5 2 -198.804373097857280
@@ 5 3 -198.802350244927737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4408 %
Double Excitation Contribution (+/-): 0.1175 % / 0.4417 %
||T1||/||T2|| : 13.3351
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 | | 0.974000 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003293 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008202 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009779 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004261 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011009 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005593 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003995 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007913 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003040 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003267 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.005350 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.007800 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004986 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011023 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003163 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003124 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003124 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003905 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003594 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005003 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003189 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005003 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003189 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008823 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009246 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003083 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003083 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010656 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003586 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005800 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004425 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003390 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007913 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011527 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005028 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003149 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004393 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003390 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006663 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004364 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003232 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003673 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004191 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005300 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003299 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003232 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003673 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004191 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005300 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003299 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003031 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004853 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003345 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.003906 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003068 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003687 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003701 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003026 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003031 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004853 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003345 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.003906 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004371 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003962 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003069 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003276 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003194 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004212 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003962 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003069 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003276 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003194 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004212 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.004030 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004849 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004096 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004257 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005782 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003002 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003404 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004499 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003965 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006038 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009146 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004096 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004257 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005782 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003002 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003404 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004499 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006038 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009146 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003965 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006933 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004135 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004272 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003653 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008668 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003058 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003524 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.003833 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005122 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003517 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004130 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005640 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003366 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006933 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004135 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004272 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003653 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008668 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003058 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003524 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.003833 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005122 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003517 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004130 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005640 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0491 %
Double Excitation Contribution (+/-): 0.1176 % / 98.8333 %
||T1||/||T2|| : 0.1030
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 | | -0.066003 |
| 3 7 | 1 1 | 129 | | 0.066003 |
| 6 2 | 1 1 | 57 | | -0.023676 |
| 7 3 | 1 1 | 72 | | 0.023676 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.686254 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.686254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.020485
Printed all double excitations greater than 0.198948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3517 %
Double Excitation Contribution (+/-): 0.1130 % / 98.5354 %
||T1||/||T2|| : 0.1171
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 | | -0.070887 |
| 3 7 | 1 1 | 129 | | -0.070887 |
| 5 1 | 1 1 | 1 | | 0.025257 |
| 5 1 | 1 2 | 29 | | 0.033650 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685108 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.023252
Printed all double excitations greater than 0.198644
*******************************************************************************
--------------------------
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 0.2748221459 7.4782910001
2 0.6845955593 18.6287927917
3 0.8074482287 21.9717839799
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.066749928919052
@@ 6 2 -198.656976515501725
@@ 6 3 -198.534123846104137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1523 %
Double Excitation Contribution : 11.8477 %
||T1||/||T2|| : 2.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.925065 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.288394 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.070521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.187779
Printed all double excitations greater than 0.068841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7736 %
Double Excitation Contribution : 5.2264 %
||T1||/||T2|| : 4.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.958367 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.047397 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.124452 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046936 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050007 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194703
Printed all double excitations greater than 0.045723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5535 %
Double Excitation Contribution : 81.4465 %
||T1||/||T2|| : 0.4773
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 | | -0.297169 |
| 5 2 | 1 1 | 31 | | 0.256749 |
| 5 2 | 2 1 | 32 | | -0.150554 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.847927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.086148
Printed all double excitations greater than 0.180495
*******************************************************************************
--------------------------
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 0.2493358657 6.7847740393
2 0.6685727487 18.1927899374
3 0.7388086447 20.1040058894
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.092236209053709
@@ 6 2 -198.672999326062694
@@ 6 3 -198.602763430037783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7251 %
Double Excitation Contribution (+/-): 0.1718 % / 2.1031 %
||T1||/||T2|| : 6.5542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.971220 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.114038 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.033019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2033 %
Double Excitation Contribution (+/-): 0.4737 % / 1.3229 %
||T1||/||T2|| : 7.3931
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 | | 0.968291 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.033731 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062246 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.047016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7627 %
Double Excitation Contribution (+/-): 2.6219 % / 69.6154 %
||T1||/||T2|| : 0.6199
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 | | -0.343798 |
| 1 6 | 6 1 | 87 | | -0.113803 |
| 5 2 | 1 1 | 31 | | 0.340906 |
| 5 2 | 2 1 | 32 | | -0.122053 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.784000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.105381
Printed all double excitations greater than 0.169985
*******************************************************************************
--------------------------
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 0.2748221459 7.4782910001
2 0.6845955593 18.6287927917
3 0.8074482287 21.9717839799
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.066749928919052
@@ 7 2 -198.656976515501725
@@ 7 3 -198.534123846104137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1523 %
Double Excitation Contribution : 11.8477 %
||T1||/||T2|| : 2.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.925065 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.288394 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.070521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.187779
Printed all double excitations greater than 0.068841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7736 %
Double Excitation Contribution : 5.2264 %
||T1||/||T2|| : 4.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.958367 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.047397 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.124452 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046936 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050007 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194703
Printed all double excitations greater than 0.045723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5535 %
Double Excitation Contribution : 81.4465 %
||T1||/||T2|| : 0.4773
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 | | -0.297169 |
| 5 3 | 1 1 | 39 | | 0.256749 |
| 5 3 | 2 1 | 40 | | -0.150554 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.847927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.086148
Printed all double excitations greater than 0.180495
*******************************************************************************
--------------------------
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 0.2493358657 6.7847740393
2 0.6685727487 18.1927899374
3 0.7388086447 20.1040058894
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.092236209053709
@@ 7 2 -198.672999326062694
@@ 7 3 -198.602763430037783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7251 %
Double Excitation Contribution (+/-): 0.1718 % / 2.1031 %
||T1||/||T2|| : 6.5542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.971220 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.114038 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.033019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2033 %
Double Excitation Contribution (+/-): 0.4737 % / 1.3229 %
||T1||/||T2|| : 7.3931
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 | | 0.968291 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.033731 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062246 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.047016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7627 %
Double Excitation Contribution (+/-): 2.6219 % / 69.6154 %
||T1||/||T2|| : 0.6199
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 | | -0.343798 |
| 1 7 | 6 1 | 95 | | -0.113803 |
| 5 3 | 1 1 | 39 | | 0.340906 |
| 5 3 | 2 1 | 40 | | -0.122053 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.784000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.105381
Printed all double excitations greater than 0.169985
*******************************************************************************
--------------------------
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 0.5345848753 14.5467944355
2 0.7878934528 21.4396714620
3 0.7903861164 21.5075002889
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.806987199438339
@@ 8 2 -198.553678621919801
@@ 8 3 -198.551185958319621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2467 %
Double Excitation Contribution : 99.7533 %
||T1||/||T2|| : 0.0497
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 | | -0.031599 |
| 3 6 | 1 1 | 55 | | 0.031599 |
| 6 3 | 1 1 | 32 | | -0.012407 |
| 7 2 | 1 1 | 17 | | 0.012407 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.689348 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.689348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.009933
Printed all double excitations greater than 0.199753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8958 %
Double Excitation Contribution : 5.1042 %
||T1||/||T2|| : 4.3118
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 | | 0.683570 |
| 3 6 | 1 1 | 55 | | 0.683569 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091551 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194829
Printed all double excitations greater than 0.045185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1003 %
Double Excitation Contribution : 4.8997 %
||T1||/||T2|| : 4.4056
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 | | 0.683920 |
| 3 6 | 1 1 | 55 | | -0.683920 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.091948 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044271
*******************************************************************************
--------------------------
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 0.5371986271 14.6179182399
2 0.7732070130 21.0400331044
3 0.7890857257 21.4721148561
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.804373447639932
@@ 8 2 -198.568365061777030
@@ 8 3 -198.552486349088696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0490 %
Double Excitation Contribution (+/-): 0.1176 % / 98.8335 %
||T1||/||T2|| : 0.1030
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 | | -0.066001 |
| 3 6 | 1 1 | 55 | | -0.066001 |
| 6 3 | 1 1 | 32 | | -0.023673 |
| 7 2 | 1 1 | 17 | | -0.023673 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.686256 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.686256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.020484
Printed all double excitations greater than 0.198948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3643 %
Double Excitation Contribution (+/-): 0.4427 % / 1.1930 %
||T1||/||T2|| : 7.7549
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 | | 0.691407 |
| 3 6 | 1 1 | 55 | | 0.691407 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046275 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046275 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.034071 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.034071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1878 %
Double Excitation Contribution (+/-): 0.4691 % / 1.3431 %
||T1||/||T2|| : 7.3607
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 | | -0.694748 |
| 3 6 | 1 1 | 55 | | 0.694748 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046584 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.046584 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033998 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.033998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026924
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 : -199.3415720747695730
Iter. 1: Coupled cluster CC3 energy : -199.3640564090358112
Iter. 2: Coupled cluster CC3 energy : -199.3624536824559641
Iter. 3: Coupled cluster CC3 energy : -199.3637729668618306
Iter. 4: Coupled cluster CC3 energy : -199.3639074454239903
Iter. 5: Coupled cluster CC3 energy : -199.3638878522210689
Iter. 6: Coupled cluster CC3 energy : -199.3638858887309482
Iter. 7: Coupled cluster CC3 energy : -199.3638892899594168
Iter. 8: Coupled cluster CC3 energy : -199.3638855920899857
Iter. 9: Coupled cluster CC3 energy : -199.3638863652393240
Iter. 10: Coupled cluster CC3 energy : -199.3638860307012806
Iter. 11: Coupled cluster CC3 energy : -199.3638862303339181
Iter. 12: Coupled cluster CC3 energy : -199.3638862336044042
CC3 energy converged to within 0.10D-07 is -199.363886233604
Final 2-norm of the CC vector function: 6.17956560D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7661907968
Total RSTAR energy: -199.3415720748
Total CC3 energy: -199.3638862336
+--------------------------------------------+
! 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= 0.869249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3326106322 9.0507957047
2 0.3450677616 9.3897714386
3 0.7514229294 20.4472580353
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.031275601419594
@@ 1 2 -199.018818472032137
@@ 1 3 -198.612463304232563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1166 %
Double Excitation Contribution : 99.8834 %
||T1||/||T2|| : 0.0342
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 | | -0.010811 |
| 3 3 | 1 1 | 70 | | 0.010811 |
| 6 6 | 1 1 | 113 | | -0.018402 |
| 6 6 | 2 1 | 114 | | -0.007231 |
| 7 7 | 1 1 | 128 | | 0.018402 |
| 7 7 | 2 1 | 129 | | 0.007231 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.608690 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.608690 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.283631 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.283631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.006831
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2934 %
Double Excitation Contribution : 99.7066 %
||T1||/||T2|| : 0.0542
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 | | 0.012481 |
| 3 3 | 1 1 | 70 | | 0.012481 |
| 5 5 | 1 1 | 85 | | -0.039976 |
| 6 6 | 1 1 | 113 | | 0.018697 |
| 7 7 | 1 1 | 128 | | 0.018697 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.591978 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.591978 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.313514 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.313514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.010834
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9720 %
Double Excitation Contribution : 75.0280 %
||T1||/||T2|| : 0.5769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.473821 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.585879 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.176566 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.353939 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.353939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.099944
Printed all double excitations greater than 0.173237
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= 0.751423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336417 9.154371
2 0.348573 9.485153
3 0.755923 20.569717
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= 0.755923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336275 9.150510
2 0.348444 9.481645
3 0.755758 20.565230
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= 0.755758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336280 9.150646
2 0.348449 9.481770
3 0.755763 20.565357
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.608123236200043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1193 %
Double Excitation Contribution : 99.8807 %
||T1||/||T2|| : 0.0346
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 | | -0.010993 |
| 3 3 | 1 1 | 70 | | 0.010993 |
| 6 6 | 1 1 | 113 | | -0.018645 |
| 6 6 | 2 1 | 114 | | -0.007239 |
| 7 7 | 1 1 | 128 | | 0.018645 |
| 7 7 | 2 1 | 129 | | 0.007239 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.607275 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.607275 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.286047 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.286047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.006909
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2959 %
Double Excitation Contribution : 99.7041 %
||T1||/||T2|| : 0.0545
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 | | 0.012645 |
| 3 3 | 1 1 | 70 | | 0.012645 |
| 5 5 | 1 1 | 85 | | -0.039960 |
| 6 6 | 1 1 | 113 | | 0.018918 |
| 7 7 | 1 1 | 128 | | 0.018918 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.590965 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590965 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.315002 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.315002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.010879
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8521 %
Double Excitation Contribution : 74.1479 %
||T1||/||T2|| : 0.5905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.481917 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.591647 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.179612 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.344204 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.344204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.101690
Printed all double excitations greater than 0.172218
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= 0.348449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347893 9.466652
2 0.359246 9.775590
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= 0.359246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347610 9.458939
2 0.358983 9.768412
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= 0.358983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347616 9.459120
2 0.358989 9.768581
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.004897466555917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1273 %
Double Excitation Contribution : 99.8727 %
||T1||/||T2|| : 0.0357
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 | | -0.011535 |
| 3 3 | 1 1 | 70 | | 0.011535 |
| 6 6 | 1 1 | 113 | | -0.019343 |
| 6 6 | 2 1 | 114 | | -0.007270 |
| 7 7 | 1 1 | 128 | | 0.019343 |
| 7 7 | 2 1 | 129 | | 0.007270 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603410 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603410 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292567 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.292567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.007137
Printed all double excitations greater than 0.199873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3043 %
Double Excitation Contribution : 99.6957 %
||T1||/||T2|| : 0.0552
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 | | 0.013128 |
| 3 3 | 1 1 | 70 | | 0.013128 |
| 5 5 | 1 1 | 85 | | -0.040034 |
| 6 6 | 1 1 | 113 | | 0.019577 |
| 7 7 | 1 1 | 128 | | 0.019577 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.588156 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.588156 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.319100 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.319100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.011032
Printed all double excitations greater than 0.199696
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347914 9.467220
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347906 9.467017
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.015979754532992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1275 %
Double Excitation Contribution : 99.8725 %
||T1||/||T2|| : 0.0357
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 | | -0.011542 |
| 3 3 | 1 1 | 70 | | 0.011542 |
| 6 6 | 1 1 | 113 | | -0.019363 |
| 6 6 | 2 1 | 114 | | -0.007270 |
| 7 7 | 1 1 | 128 | | 0.019363 |
| 7 7 | 2 1 | 129 | | 0.007270 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603325 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603325 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292699 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.292699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.007142
Printed all double excitations greater than 0.199872
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.867162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8252422752 22.4559846163
2 0.8534260093 23.2229030339
3 0.8661583987 23.5693689742
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.538643958419954
@@ 1 2 -198.510460224300459
@@ 1 3 -198.497727834887257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9585 %
Double Excitation Contribution (+/-): 0.5476 % / 1.4939 %
||T1||/||T2|| : 6.9270
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 | | -0.215448 |
| 2 2 | 1 1 | 55 | | 0.490101 |
| 3 3 | 1 1 | 70 | | 0.490101 |
| 5 5 | 1 1 | 85 | | -0.295240 |
| 6 6 | 1 1 | 113 | | -0.414895 |
| 7 7 | 1 1 | 128 | | -0.414895 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031131 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031131 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051885 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0444 %
Double Excitation Contribution (+/-): 0.5324 % / 2.4231 %
||T1||/||T2|| : 5.7301
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 | | 0.768449 |
| 5 5 | 1 1 | 85 | | -0.583632 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048348 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048348 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054253 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7533 %
Double Excitation Contribution (+/-): 0.4040 % / 1.8426 %
||T1||/||T2|| : 6.5962
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 | | 0.552571 |
| 3 3 | 1 1 | 70 | | -0.552571 |
| 6 6 | 1 1 | 113 | | -0.423396 |
| 7 7 | 1 1 | 128 | | 0.423396 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033750 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.033750 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053565 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.053565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029978
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= 0.866158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825240 22.455916
2 0.853427 23.222924
3 0.866155 23.569283
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.497731008520816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9585 %
Double Excitation Contribution (+/-): 0.5476 % / 1.4939 %
||T1||/||T2|| : 6.9270
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 | | -0.215450 |
| 2 2 | 1 1 | 55 | | 0.490101 |
| 3 3 | 1 1 | 70 | | 0.490101 |
| 5 5 | 1 1 | 85 | | -0.295238 |
| 6 6 | 1 1 | 113 | | -0.414895 |
| 7 7 | 1 1 | 128 | | -0.414895 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031131 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031131 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051885 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0444 %
Double Excitation Contribution (+/-): 0.5324 % / 2.4231 %
||T1||/||T2|| : 5.7301
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 | | 0.768449 |
| 5 5 | 1 1 | 85 | | -0.583632 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048348 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048348 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054253 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7533 %
Double Excitation Contribution (+/-): 0.4040 % / 1.8426 %
||T1||/||T2|| : 6.5962
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 | | 0.552571 |
| 3 3 | 1 1 | 70 | | -0.552571 |
| 6 6 | 1 1 | 113 | | -0.423396 |
| 7 7 | 1 1 | 128 | | 0.423396 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033750 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.033750 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053565 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.053565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029978
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= 0.853427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825238 22.455859
2 0.853471 23.224132
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.510415059855774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9607 %
Double Excitation Contribution (+/-): 0.5469 % / 1.4924 %
||T1||/||T2|| : 6.9309
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 | | -0.215562 |
| 2 2 | 1 1 | 55 | | 0.490125 |
| 3 3 | 1 1 | 70 | | 0.490125 |
| 5 5 | 1 1 | 85 | | -0.295131 |
| 6 6 | 1 1 | 113 | | -0.414892 |
| 7 7 | 1 1 | 128 | | -0.414892 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031117 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031117 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051846 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0468 %
Double Excitation Contribution (+/-): 0.5320 % / 2.4213 %
||T1||/||T2|| : 5.7325
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 | | 0.768443 |
| 5 5 | 1 1 | 85 | | -0.583668 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.048319 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.048319 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.054242 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.050884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034370
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825233 22.455728
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.538653374804994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9723 %
Double Excitation Contribution (+/-): 0.5440 % / 1.4838 %
||T1||/||T2|| : 6.9510
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 | | -0.215038 |
| 2 2 | 1 1 | 55 | | 0.490226 |
| 3 3 | 1 1 | 70 | | 0.490226 |
| 5 5 | 1 1 | 85 | | -0.294470 |
| 6 6 | 1 1 | 113 | | -0.415208 |
| 7 7 | 1 1 | 128 | | -0.415208 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.030953 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.030953 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051687 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028479
*******************************************************************************
--------------------------
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
3 8.06993570D-01 7.91819245D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15921468
2 0.75703878
3 0.80699357
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 7.918192D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.816026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592201237 4.3325999591
2 0.7566945394 20.5907058414
3 0.7635829067 20.7781478514
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.204666109934607
@@ 2 2 -198.607191694197155
@@ 2 3 -198.600303326865202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5727 %
Double Excitation Contribution : 9.4273 %
||T1||/||T2|| : 3.0996
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 | | 0.937019 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247979 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190339
Printed all double excitations greater than 0.061408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0969 %
Double Excitation Contribution : 15.9031 %
||T1||/||T2|| : 2.2996
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 | | 0.247121 |
| 5 6 | 2 1 | 82 | | 0.873224 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.301945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.183409
Printed all double excitations greater than 0.079757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1624 %
Double Excitation Contribution : 89.8376 %
||T1||/||T2|| : 0.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.072185 |
| 5 6 | 1 1 | 81 | | 0.239079 |
| 5 6 | 2 1 | 82 | | 0.176098 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.883922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.063757
Printed all double excitations greater than 0.189565
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= 0.763583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159364 4.336507
2 0.756780 20.593035
3 0.765145 20.820660
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= 0.765145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159360 4.336407
2 0.756780 20.593038
3 0.765099 20.819389
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.598787728398150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6069 %
Double Excitation Contribution : 9.3931 %
||T1||/||T2|| : 3.1058
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 | | 0.937209 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247412 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190375
Printed all double excitations greater than 0.061296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0527 %
Double Excitation Contribution : 12.9473 %
||T1||/||T2|| : 2.5930
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 | | 0.250961 |
| 5 6 | 2 1 | 82 | | 0.887910 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247831 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.087424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.186604
Printed all double excitations greater than 0.071965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0762 %
Double Excitation Contribution : 90.9238 %
||T1||/||T2|| : 0.3159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.074867 |
| 5 6 | 1 1 | 81 | | 0.235775 |
| 5 6 | 2 1 | 82 | | 0.148050 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.890203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.060254
Printed all double excitations greater than 0.190708
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= 0.756780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159383 4.337031
2 0.756789 20.593281
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.607097043619831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6122 %
Double Excitation Contribution : 9.3878 %
||T1||/||T2|| : 3.1068
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 | | 0.937238 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.247319 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4076 %
Double Excitation Contribution : 12.5924 %
||T1||/||T2|| : 2.6346
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 | | 0.251840 |
| 5 6 | 2 1 | 82 | | 0.889516 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.240484 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.088809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.186984
Printed all double excitations greater than 0.070972
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160870 4.377488
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160867 4.377406
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.203019504839176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9447 %
Double Excitation Contribution : 9.0553 %
||T1||/||T2|| : 3.1691
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 | | 0.939073 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.241719 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.064114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190730
Printed all double excitations greater than 0.060184
*******************************************************************************
--------------------------
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= 0.803094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174857397 3.1969496015
2 0.7061686564 19.2158266262
3 0.7348742026 19.9969442730
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.246400493930480
@@ 2 2 -198.657717577208473
@@ 2 3 -198.629012031002048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9182 %
Double Excitation Contribution (+/-): 0.2282 % / 1.8536 %
||T1||/||T2|| : 6.8583
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 | | 0.971029 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098795 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030152 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0785 %
Double Excitation Contribution (+/-): 4.2720 % / 80.6495 %
||T1||/||T2|| : 0.4214
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 | | 0.111068 |
| 1 2 | 2 1 | 32 | | -0.151062 |
| 1 2 | 6 1 | 36 | | -0.087047 |
| 5 6 | 1 1 | 81 | | 0.290808 |
| 5 6 | 2 1 | 82 | | 0.095906 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.853009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.077662
Printed all double excitations greater than 0.184306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0665 %
Double Excitation Contribution (+/-): 0.5275 % / 2.4060 %
||T1||/||T2|| : 5.7523
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 | | 0.462767 |
| 5 6 | 2 1 | 82 | | 0.851360 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.047728 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.072333 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.040647 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036753 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.044978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034255
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= 0.734874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117634 3.200981
2 0.708354 19.275303
3 0.734895 19.997505
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.628991409122335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9278 %
Double Excitation Contribution (+/-): 0.2277 % / 1.8445 %
||T1||/||T2|| : 6.8744
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 | | 0.971097 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098471 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030100 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2238 %
Double Excitation Contribution (+/-): 4.2680 % / 80.5082 %
||T1||/||T2|| : 0.4238
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 | | 0.113625 |
| 1 2 | 2 1 | 32 | | -0.152557 |
| 1 2 | 6 1 | 36 | | -0.087128 |
| 5 6 | 1 1 | 81 | | 0.290687 |
| 5 6 | 2 1 | 82 | | 0.096989 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.851972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.078035
Printed all double excitations greater than 0.184148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9919 %
Double Excitation Contribution (+/-): 0.5255 % / 2.4826 %
||T1||/||T2|| : 5.6783
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 | | 0.462277 |
| 5 6 | 2 1 | 82 | | 0.851506 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.047044 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.078164 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.040982 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036022 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.043743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034688
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= 0.708354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117693 3.202598
2 0.709181 19.297810
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= 0.709181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117693 3.202586
2 0.709157 19.297155
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.654728812780860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9312 %
Double Excitation Contribution (+/-): 0.2276 % / 1.8412 %
||T1||/||T2|| : 6.8803
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 | | 0.971122 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098351 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030082 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2722 %
Double Excitation Contribution (+/-): 4.2670 % / 80.4609 %
||T1||/||T2|| : 0.4246
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 | | 0.114640 |
| 1 2 | 2 1 | 32 | | -0.153166 |
| 1 2 | 6 1 | 36 | | -0.087171 |
| 5 6 | 1 1 | 81 | | 0.290583 |
| 5 6 | 2 1 | 82 | | 0.097095 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.851618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.078159
Printed all double excitations greater than 0.184095
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118879 3.234872
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118879 3.234866
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.245007083795429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9990 %
Double Excitation Contribution (+/-): 0.2242 % / 1.7768 %
||T1||/||T2|| : 6.9982
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 | | 0.971594 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.096056 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.029695 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028291
*******************************************************************************
--------------------------
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
3 8.06993570D-01 7.91819245D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15921468
2 0.75703878
3 0.80699357
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 7.918192D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.816026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1592201256 4.3326000111
2 0.7566945389 20.5907058279
3 0.7635829114 20.7781479789
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.204666108024071
@@ 3 2 -198.607191694693370
@@ 3 3 -198.600303322182242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5727 %
Double Excitation Contribution : 9.4273 %
||T1||/||T2|| : 3.0996
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 | | 0.937019 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247979 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190339
Printed all double excitations greater than 0.061408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0969 %
Double Excitation Contribution : 15.9031 %
||T1||/||T2|| : 2.2996
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 | | 0.247121 |
| 5 7 | 2 1 | 90 | | 0.873224 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.301945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.183409
Printed all double excitations greater than 0.079757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1624 %
Double Excitation Contribution : 89.8376 %
||T1||/||T2|| : 0.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.072185 |
| 5 7 | 1 1 | 89 | | 0.239079 |
| 5 7 | 2 1 | 90 | | 0.176098 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.883922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.063757
Printed all double excitations greater than 0.189565
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= 0.763583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159364 4.336507
2 0.756780 20.593035
3 0.765145 20.820660
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= 0.765145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159360 4.336407
2 0.756780 20.593038
3 0.765099 20.819389
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.598787727848759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6069 %
Double Excitation Contribution : 9.3931 %
||T1||/||T2|| : 3.1058
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 | | 0.937209 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247412 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190375
Printed all double excitations greater than 0.061296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0527 %
Double Excitation Contribution : 12.9473 %
||T1||/||T2|| : 2.5930
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 | | 0.250961 |
| 5 7 | 2 1 | 90 | | 0.887910 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247831 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.087424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.186604
Printed all double excitations greater than 0.071965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0762 %
Double Excitation Contribution : 90.9238 %
||T1||/||T2|| : 0.3159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.074867 |
| 5 7 | 1 1 | 89 | | 0.235775 |
| 5 7 | 2 1 | 90 | | 0.148050 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.890203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.060254
Printed all double excitations greater than 0.190708
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= 0.756780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159383 4.337031
2 0.756789 20.593281
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.607097041991381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6122 %
Double Excitation Contribution : 9.3878 %
||T1||/||T2|| : 3.1068
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 | | 0.937238 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.247319 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.190381
Printed all double excitations greater than 0.061279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4076 %
Double Excitation Contribution : 12.5924 %
||T1||/||T2|| : 2.6346
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 | | 0.251840 |
| 5 7 | 2 1 | 90 | | 0.889516 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.240484 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.088809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.186984
Printed all double excitations greater than 0.070972
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160870 4.377488
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160867 4.377406
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.203019504840682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9447 %
Double Excitation Contribution : 9.0553 %
||T1||/||T2|| : 3.1691
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 | | 0.939073 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.241719 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.064114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190730
Printed all double excitations greater than 0.060184
*******************************************************************************
--------------------------
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= 0.803094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174857397 3.1969496015
2 0.7061686564 19.2158266262
3 0.7348742026 19.9969442730
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.246400493930452
@@ 3 2 -198.657717577208473
@@ 3 3 -198.629012031002020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9182 %
Double Excitation Contribution (+/-): 0.2282 % / 1.8536 %
||T1||/||T2|| : 6.8583
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 | | 0.971029 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098795 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030152 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0785 %
Double Excitation Contribution (+/-): 4.2720 % / 80.6495 %
||T1||/||T2|| : 0.4214
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 | | 0.111068 |
| 1 3 | 2 1 | 40 | | -0.151062 |
| 1 3 | 6 1 | 44 | | -0.087047 |
| 5 7 | 1 1 | 89 | | 0.290808 |
| 5 7 | 2 1 | 90 | | 0.095906 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.853009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.077662
Printed all double excitations greater than 0.184306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0665 %
Double Excitation Contribution (+/-): 0.5275 % / 2.4060 %
||T1||/||T2|| : 5.7523
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 | | 0.462767 |
| 5 7 | 2 1 | 90 | | 0.851360 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.047728 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.072333 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.040647 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036753 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.044978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034255
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= 0.734874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117634 3.200981
2 0.708354 19.275303
3 0.734895 19.997505
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.628991409122307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9278 %
Double Excitation Contribution (+/-): 0.2277 % / 1.8445 %
||T1||/||T2|| : 6.8744
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 | | 0.971097 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098471 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030100 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2238 %
Double Excitation Contribution (+/-): 4.2680 % / 80.5082 %
||T1||/||T2|| : 0.4238
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 | | 0.113625 |
| 1 3 | 2 1 | 40 | | -0.152557 |
| 1 3 | 6 1 | 44 | | -0.087128 |
| 5 7 | 1 1 | 89 | | 0.290687 |
| 5 7 | 2 1 | 90 | | 0.096989 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.851972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.078035
Printed all double excitations greater than 0.184148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9919 %
Double Excitation Contribution (+/-): 0.5255 % / 2.4826 %
||T1||/||T2|| : 5.6783
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 | | 0.462277 |
| 5 7 | 2 1 | 90 | | 0.851506 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.047044 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.078164 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.040982 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036022 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.043743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034688
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= 0.708354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117693 3.202598
2 0.709181 19.297810
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= 0.709181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117693 3.202586
2 0.709157 19.297155
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.654728812780888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9312 %
Double Excitation Contribution (+/-): 0.2276 % / 1.8412 %
||T1||/||T2|| : 6.8803
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 | | 0.971122 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098351 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030082 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2722 %
Double Excitation Contribution (+/-): 4.2670 % / 80.4609 %
||T1||/||T2|| : 0.4246
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 | | 0.114640 |
| 1 3 | 2 1 | 40 | | -0.153166 |
| 1 3 | 6 1 | 44 | | -0.087171 |
| 5 7 | 1 1 | 89 | | 0.290583 |
| 5 7 | 2 1 | 90 | | 0.097095 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.851618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.078159
Printed all double excitations greater than 0.184095
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118879 3.234872
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118879 3.234866
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.245007083795400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9990 %
Double Excitation Contribution (+/-): 0.2242 % / 1.7768 %
||T1||/||T2|| : 6.9982
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 | | 0.971594 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.096056 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.029695 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028291
*******************************************************************************
--------------------------
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= 0.892533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3318307229 9.0295732943
2 0.7621354844 20.7387614852
3 0.8916283360 24.2624412231
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.032055510674923
@@ 4 2 -198.601750749235975
@@ 4 3 -198.472257897613503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0611 %
Double Excitation Contribution : 99.9389 %
||T1||/||T2|| : 0.0247
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 | | -0.007813 |
| 3 2 | 1 1 | 17 | | -0.007813 |
| 6 7 | 1 1 | 70 | | -0.013310 |
| 6 7 | 2 1 | 71 | | -0.005241 |
| 7 6 | 1 1 | 55 | | -0.013310 |
| 7 6 | 2 1 | 56 | | -0.005241 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.882920 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.410437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.004942
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7474 %
Double Excitation Contribution : 99.2526 %
||T1||/||T2|| : 0.0868
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 | | -0.054573 |
| 3 2 | 1 1 | 17 | | -0.054573 |
| 6 7 | 1 1 | 70 | | 0.024636 |
| 7 6 | 1 1 | 55 | | 0.024636 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.406258 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.876116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.017290
Printed all double excitations greater than 0.199251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7708 %
Double Excitation Contribution : 8.2292 %
||T1||/||T2|| : 3.3394
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 | | 0.554117 |
| 3 2 | 1 1 | 17 | | 0.554165 |
| 6 7 | 1 1 | 70 | | -0.386915 |
| 7 6 | 1 1 | 55 | | -0.386949 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.059187 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.059182 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.060227 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.114907 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.114897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.191594
Printed all double excitations greater than 0.057373
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= 0.891628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331861 9.030404
2 0.762199 20.740488
3 0.891628 24.262437
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.472258065426075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0611 %
Double Excitation Contribution : 99.9389 %
||T1||/||T2|| : 0.0247
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 | | -0.007813 |
| 3 2 | 1 1 | 17 | | -0.007813 |
| 6 7 | 1 1 | 70 | | -0.013311 |
| 6 7 | 2 1 | 71 | | -0.005241 |
| 7 6 | 1 1 | 55 | | -0.013311 |
| 7 6 | 2 1 | 56 | | -0.005241 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.882907 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.410467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.004942
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7483 %
Double Excitation Contribution : 99.2517 %
||T1||/||T2|| : 0.0868
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 | | -0.054604 |
| 3 2 | 1 1 | 17 | | -0.054604 |
| 6 7 | 1 1 | 70 | | 0.024658 |
| 7 6 | 1 1 | 55 | | 0.024658 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.406287 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.876097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.017301
Printed all double excitations greater than 0.199250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7704 %
Double Excitation Contribution : 8.2296 %
||T1||/||T2|| : 3.3394
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 | | 0.554116 |
| 3 2 | 1 1 | 17 | | 0.554164 |
| 6 7 | 1 1 | 70 | | -0.386914 |
| 7 6 | 1 1 | 55 | | -0.386948 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.059187 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.059182 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.060255 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.114907 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.114897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.191594
Printed all double excitations greater than 0.057374
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= 0.762199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336077 9.145125
2 0.770848 20.975845
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= 0.770848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335804 9.137699
2 0.770294 20.960766
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= 0.770294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335822 9.138177
2 0.770330 20.961735
Converged root to diff. -0.000036 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.593556622234956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0626 %
Double Excitation Contribution : 99.9374 %
||T1||/||T2|| : 0.0250
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 | | -0.007963 |
| 3 2 | 1 1 | 17 | | -0.007963 |
| 6 7 | 1 1 | 70 | | -0.013495 |
| 6 7 | 2 1 | 71 | | -0.005249 |
| 7 6 | 1 1 | 55 | | -0.013495 |
| 7 6 | 2 1 | 56 | | -0.005249 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.880873 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.414315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.005003
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8776 %
Double Excitation Contribution : 99.1224 %
||T1||/||T2|| : 0.0941
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 | | -0.058932 |
| 3 2 | 1 1 | 17 | | -0.058932 |
| 6 7 | 1 1 | 70 | | 0.027455 |
| 7 6 | 1 1 | 55 | | 0.027455 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.408668 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.873158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.018736
Printed all double excitations greater than 0.199120
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348219 9.475512
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347898 9.466778
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347906 9.467005
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.015980190901644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0671 %
Double Excitation Contribution : 99.9329 %
||T1||/||T2|| : 0.0259
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 | | -0.008378 |
| 3 2 | 1 1 | 17 | | -0.008378 |
| 6 7 | 1 1 | 70 | | -0.014044 |
| 6 7 | 2 1 | 71 | | -0.005274 |
| 7 6 | 1 1 | 55 | | -0.014044 |
| 7 6 | 2 1 | 56 | | -0.005274 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.875313 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.424681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.005181
Printed all double excitations greater than 0.199933
*******************************************************************************
--------------------------
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= 0.889444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3130126696 8.5175080140
2 0.6880118334 18.7217543406
3 0.8661662732 23.5695832508
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.050873564044110
@@ 4 2 -198.675874400168766
@@ 4 3 -198.497719960364975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2234 %
Double Excitation Contribution (+/-): 0.1156 % / 99.6610 %
||T1||/||T2|| : 0.0473
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 | | 0.013070 |
| 3 2 | 1 1 | 17 | | -0.013070 |
| 6 7 | 1 1 | 70 | | 0.026045 |
| 6 7 | 2 1 | 71 | | 0.010753 |
| 6 7 | 6 1 | 75 | | 0.009531 |
| 7 6 | 1 1 | 55 | | -0.026045 |
| 7 6 | 2 1 | 56 | | -0.010753 |
| 7 6 | 6 1 | 60 | | -0.009531 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.913367 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.333465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.009453
Printed all double excitations greater than 0.199776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2759 %
Double Excitation Contribution (+/-): 0.1140 % / 98.6101 %
||T1||/||T2|| : 0.1137
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 | | 0.072879 |
| 3 2 | 1 1 | 17 | | -0.072879 |
| 6 7 | 1 1 | 70 | | -0.024541 |
| 7 6 | 1 1 | 55 | | 0.024541 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.330335 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.905599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.022591
Printed all double excitations greater than 0.198720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7435 %
Double Excitation Contribution (+/-): 0.4045 % / 1.8520 %
||T1||/||T2|| : 6.5816
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 | | 0.552608 |
| 3 2 | 1 1 | 17 | | 0.552608 |
| 6 7 | 1 1 | 70 | | -0.423290 |
| 7 6 | 1 1 | 55 | | -0.423290 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.033845 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.033845 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.053685 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.053685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030043
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= 0.866166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313896 8.541531
2 0.689615 18.765372
3 0.866153 23.569229
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.497732987916123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2246 %
Double Excitation Contribution (+/-): 0.1155 % / 99.6599 %
||T1||/||T2|| : 0.0474
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 | | 0.013118 |
| 3 2 | 1 1 | 17 | | -0.013118 |
| 6 7 | 1 1 | 70 | | 0.026130 |
| 6 7 | 2 1 | 71 | | 0.010758 |
| 6 7 | 6 1 | 75 | | 0.009529 |
| 7 6 | 1 1 | 55 | | -0.026130 |
| 7 6 | 2 1 | 56 | | -0.010758 |
| 7 6 | 6 1 | 60 | | -0.009529 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.912864 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.334678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.009478
Printed all double excitations greater than 0.199775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3038 %
Double Excitation Contribution (+/-): 0.1138 % / 98.5824 %
||T1||/||T2|| : 0.1149
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 | | 0.073640 |
| 3 2 | 1 1 | 17 | | -0.073640 |
| 6 7 | 1 1 | 70 | | -0.025034 |
| 7 6 | 1 1 | 55 | | 0.025034 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.331266 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.904916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.022837
Printed all double excitations greater than 0.198692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7492 %
Double Excitation Contribution (+/-): 0.4036 % / 1.8472 %
||T1||/||T2|| : 6.5901
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 | | 0.552647 |
| 3 2 | 1 1 | 17 | | 0.552647 |
| 6 7 | 1 1 | 70 | | -0.423274 |
| 7 6 | 1 1 | 55 | | -0.423274 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.033793 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.033793 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.053588 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.053588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030005
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= 0.689615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320206 8.713248
2 0.700986 19.074793
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= 0.700986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319818 8.702701
2 0.700293 19.055943
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= 0.700293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319842 8.703344
2 0.700335 19.057077
Converged root to diff. -0.000042 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.663551509158168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2327 %
Double Excitation Contribution (+/-): 0.1150 % / 99.6524 %
||T1||/||T2|| : 0.0483
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 | | 0.013472 |
| 3 2 | 1 1 | 17 | | -0.013472 |
| 6 7 | 1 1 | 70 | | 0.026686 |
| 6 7 | 2 1 | 71 | | 0.010787 |
| 7 6 | 1 1 | 55 | | -0.026686 |
| 7 6 | 2 1 | 56 | | -0.010787 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.909561 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.342489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.009647
Printed all double excitations greater than 0.199767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5105 %
Double Excitation Contribution (+/-): 0.1135 % / 98.3760 %
||T1||/||T2|| : 0.1238
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 | | 0.079005 |
| 3 2 | 1 1 | 17 | | -0.079005 |
| 6 7 | 1 1 | 70 | | -0.028564 |
| 7 6 | 1 1 | 55 | | 0.028564 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.337203 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.900328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.024581
Printed all double excitations greater than 0.198484
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331628 9.024046
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331294 9.014978
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331304 9.015235
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.032582446295464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2483 %
Double Excitation Contribution (+/-): 0.1141 % / 99.6377 %
||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 | | 0.014118 |
| 3 2 | 1 1 | 17 | | -0.014118 |
| 6 7 | 1 1 | 70 | | 0.027731 |
| 6 7 | 2 1 | 71 | | 0.010846 |
| 7 6 | 1 1 | 55 | | -0.027731 |
| 7 6 | 2 1 | 56 | | -0.010846 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.903703 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.355959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.009965
Printed all double excitations greater than 0.199752
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.858963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5254386739 14.2979136338
2 0.7109355310 19.3455398816
3 0.7725542938 21.0222717105
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.838447559720464
@@ 5 2 -198.652950702640112
@@ 5 3 -198.591331939845020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3545 %
Double Excitation Contribution : 6.6455 %
||T1||/||T2|| : 3.7480
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 | | -0.209021 |
| 3 7 | 1 1 | 129 | | -0.209021 |
| 5 1 | 1 2 | 29 | | 0.900712 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117859 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.100156 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.100156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3111 %
Double Excitation Contribution : 98.6889 %
||T1||/||T2|| : 0.1153
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 | | 0.076858 |
| 3 7 | 1 1 | 129 | | -0.076858 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.679299 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.679299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.022900
Printed all double excitations greater than 0.198685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6493 %
Double Excitation Contribution : 94.3507 %
||T1||/||T2|| : 0.2447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.184911 |
| 5 1 | 1 2 | 29 | | 0.131754 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.650816 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.650816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.047536
Printed all double excitations greater than 0.194269
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= 0.772554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526239 14.319681
2 0.717139 19.514348
3 0.777907 21.167918
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= 0.777907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526191 14.318379
2 0.716766 19.504204
3 0.777585 21.159169
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= 0.777585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526193 14.318452
2 0.716789 19.504813
3 0.777605 21.159696
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.586281673568692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4146 %
Double Excitation Contribution : 6.5854 %
||T1||/||T2|| : 3.7663
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 | | -0.210409 |
| 3 7 | 1 1 | 129 | | -0.210409 |
| 5 1 | 1 2 | 29 | | 0.900292 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117994 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.098630 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.098630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193302
Printed all double excitations greater than 0.051324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5698 %
Double Excitation Contribution : 98.4302 %
||T1||/||T2|| : 0.1263
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 | | 0.084489 |
| 3 7 | 1 1 | 129 | | -0.084489 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.677808 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.677808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.025058
Printed all double excitations greater than 0.198424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7926 %
Double Excitation Contribution : 94.2074 %
||T1||/||T2|| : 0.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.187353 |
| 5 1 | 1 2 | 29 | | 0.130560 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.649678 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.649678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.048136
Printed all double excitations greater than 0.194121
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= 0.716789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526726 14.332947
2 0.720941 19.617794
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= 0.720941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526691 14.331984
2 0.720663 19.610240
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= 0.720663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526693 14.332045
2 0.720682 19.610745
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.643204611912182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4545 %
Double Excitation Contribution : 6.5455 %
||T1||/||T2|| : 3.7786
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 | | -0.211352 |
| 3 7 | 1 1 | 129 | | -0.211352 |
| 5 1 | 1 2 | 29 | | 0.900003 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.118058 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.097619 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.097619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193344
Printed all double excitations greater than 0.051168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7841 %
Double Excitation Contribution : 98.2159 %
||T1||/||T2|| : 0.1348
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 | | 0.090343 |
| 3 7 | 1 1 | 129 | | -0.090343 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.676660 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.676660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.026714
Printed all double excitations greater than 0.198208
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528248 14.374363
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528237 14.374069
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.835648901370064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5695 %
Double Excitation Contribution : 6.4305 %
||T1||/||T2|| : 3.8146
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 | | -0.214125 |
| 3 7 | 1 1 | 129 | | -0.214125 |
| 5 1 | 1 2 | 29 | | 0.899112 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.118242 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.094695 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.094695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193463
Printed all double excitations greater than 0.050717
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.539222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2478858152 6.7453161586
2 0.3904604535 10.6249694192
3 0.3929433869 10.6925334749
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.116000418366241
@@ 5 2 -198.973425780096676
@@ 5 3 -198.970942846661245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3611 %
Double Excitation Contribution (+/-): 0.1273 % / 0.5116 %
||T1||/||T2|| : 12.4710
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 | | 0.974053 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003354 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008956 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010706 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004541 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011583 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005760 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004076 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008426 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003274 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003412 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006131 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008124 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005192 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011758 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003451 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004027 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005696 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003287 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005696 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003287 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009513 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009945 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003219 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003219 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011116 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003713 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005950 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003381 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008426 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013070 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005517 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003237 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004734 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003381 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007128 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004653 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003814 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003761 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004756 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005984 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003462 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003814 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003761 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004756 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005984 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003462 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005121 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003405 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004005 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003600 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003720 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003252 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005121 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003405 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004005 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004612 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003975 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003392 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003202 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004111 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003975 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003392 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003202 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004111 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003963 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004941 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004348 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004341 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005752 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003461 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004068 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006550 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009864 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004348 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004341 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005752 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003461 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006550 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009864 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004068 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008018 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004321 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004681 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003862 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010020 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003257 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004374 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010978 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004990 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004536 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006070 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003525 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008018 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004321 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004681 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003862 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010020 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003257 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004374 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010978 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004990 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004536 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006070 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3879 %
Double Excitation Contribution (+/-): 0.1073 % / 99.5048 %
||T1||/||T2|| : 0.0624
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 | | -0.036641 |
| 3 7 | 1 1 | 129 | | 0.036641 |
| 6 2 | 1 1 | 57 | | -0.018167 |
| 7 3 | 1 1 | 72 | | 0.018167 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687435 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.012456
Printed all double excitations greater than 0.199612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8108 %
Double Excitation Contribution (+/-): 0.1027 % / 99.0865 %
||T1||/||T2|| : 0.0904
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 | | -0.037352 |
| 3 7 | 1 1 | 129 | | -0.037352 |
| 5 1 | 1 2 | 29 | | 0.061233 |
| 6 2 | 1 1 | 57 | | -0.018078 |
| 7 3 | 1 1 | 72 | | -0.018078 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685917 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.018009
Printed all double excitations greater than 0.199188
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= 0.392943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248123 6.751782
2 0.393823 10.716464
3 0.396288 10.783542
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= 0.396288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248119 6.751672
2 0.393748 10.714440
3 0.396214 10.781530
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.967672274407818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3638 %
Double Excitation Contribution (+/-): 0.1270 % / 0.5092 %
||T1||/||T2|| : 12.4977
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 | | 0.974058 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003353 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008935 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010679 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004535 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011572 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005758 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004075 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008414 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003268 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003410 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006111 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008116 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005188 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011742 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003443 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004026 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005673 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003286 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005673 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003286 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009500 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009927 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003216 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003216 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011108 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003712 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005948 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004563 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008414 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013025 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005501 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003234 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004725 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007116 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004647 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003794 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003758 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004735 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005959 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003458 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003794 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003758 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004735 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005959 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003458 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005115 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003604 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003721 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003246 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005115 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004610 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003978 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003388 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003201 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004117 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003978 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003388 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003201 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004117 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004940 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004339 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004337 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005758 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003460 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006537 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009846 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004339 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004337 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005758 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003460 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006537 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009846 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007990 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004319 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004670 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009983 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003254 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004355 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010733 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004931 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004519 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006059 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003521 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007990 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004319 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004670 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009983 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003254 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004355 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010733 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004931 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004519 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006059 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3983 %
Double Excitation Contribution (+/-): 0.1069 % / 99.4948 %
||T1||/||T2|| : 0.0632
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 | | -0.037246 |
| 3 7 | 1 1 | 129 | | 0.037246 |
| 6 2 | 1 1 | 57 | | -0.018336 |
| 7 3 | 1 1 | 72 | | 0.018336 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687341 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.012622
Printed all double excitations greater than 0.199601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8083 %
Double Excitation Contribution (+/-): 0.1023 % / 99.0894 %
||T1||/||T2|| : 0.0903
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 | | -0.037998 |
| 3 7 | 1 1 | 129 | | -0.037998 |
| 5 1 | 1 2 | 29 | | 0.060106 |
| 6 2 | 1 1 | 57 | | -0.018223 |
| 7 3 | 1 1 | 72 | | -0.018223 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.685867 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.685867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.017982
Printed all double excitations greater than 0.199190
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= 0.393748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248122 6.751754
2 0.393805 10.715977
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.970081297448189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3638 %
Double Excitation Contribution (+/-): 0.1270 % / 0.5092 %
||T1||/||T2|| : 12.4977
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 | | 0.974058 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003353 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008935 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010679 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004535 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011572 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005758 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004075 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008414 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003268 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003410 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006111 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008116 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005188 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011742 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003443 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004026 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005673 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003286 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005673 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003286 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009500 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009927 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003216 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003216 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011108 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003712 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005948 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004563 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008414 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013025 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005501 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003234 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004725 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007116 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004647 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003794 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003758 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004735 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005959 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003458 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003794 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003758 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004735 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005959 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003458 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005115 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003604 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003721 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003246 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005115 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004610 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003978 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003388 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003201 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004117 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003978 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003388 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003201 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004117 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004940 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004339 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004337 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005758 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003460 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006537 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009846 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004339 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004337 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005758 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003460 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006537 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009846 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007990 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004319 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004670 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003857 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009983 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003254 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003583 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004355 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010733 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004931 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004519 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006059 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003521 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007990 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004319 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004670 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003857 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009983 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003254 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003583 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004355 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010733 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004931 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004519 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006059 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3983 %
Double Excitation Contribution (+/-): 0.1069 % / 99.4948 %
||T1||/||T2|| : 0.0632
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 | | -0.037246 |
| 3 7 | 1 1 | 129 | | 0.037246 |
| 6 2 | 1 1 | 57 | | -0.018336 |
| 7 3 | 1 1 | 72 | | 0.018336 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.687341 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.687341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.012622
Printed all double excitations greater than 0.199601
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248346 6.757832
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248346 6.757825
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.115540733114585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.1267 % / 0.5075 %
||T1||/||T2|| : 12.5170
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 | | 0.974060 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003352 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008914 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010653 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004530 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.011561 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005755 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004074 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008401 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003262 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | -0.003407 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006093 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.008108 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.005184 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011726 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | -0.003436 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004025 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.003674 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005651 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003284 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005651 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003284 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009485 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009909 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.003213 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.003213 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011099 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.003710 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.005946 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004561 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003383 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008401 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012977 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005486 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.003231 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004716 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003383 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007103 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004641 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003775 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003755 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004716 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005936 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.003454 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003775 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003755 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004716 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005936 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.003454 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005111 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003404 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004003 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003607 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003722 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003240 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005111 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003404 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004003 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.004607 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003979 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003384 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003200 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004121 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003979 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003384 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003200 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004121 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003970 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004941 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004331 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004333 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005763 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003459 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004540 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004066 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006524 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009830 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004331 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004333 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005763 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003459 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004540 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006524 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009830 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004066 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007956 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004315 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004661 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003853 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009941 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003249 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003582 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004337 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010665 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004891 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004503 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006048 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003516 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007956 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004315 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004661 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003853 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009941 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003249 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003582 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004337 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010665 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004891 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004503 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006048 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003185
*******************************************************************************
--------------------------
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= 0.807448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589499081 7.0463854400
2 0.6623614400 18.0237716291
3 0.6833184447 18.5940407366
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.104936325519219
@@ 6 2 -198.701524793627897
@@ 6 3 -198.680567788900674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9497 %
Double Excitation Contribution : 20.0503 %
||T1||/||T2|| : 1.9969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.880545 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.396453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.178829
Printed all double excitations greater than 0.089555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7161 %
Double Excitation Contribution : 85.2839 %
||T1||/||T2|| : 0.4154
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 | | -0.098232 |
| 5 2 | 1 1 | 31 | | 0.357060 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.076723
Printed all double excitations greater than 0.184699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5095 %
Double Excitation Contribution : 7.4905 %
||T1||/||T2|| : 3.5143
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 | | 0.948527 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.054875 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.156759 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.057517 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.060746 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.060554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192364
Printed all double excitations greater than 0.054738
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= 0.683318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259564 7.063088
2 0.666065 18.124546
3 0.683192 18.590596
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= 0.683192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259564 7.063103
2 0.666069 18.124646
3 0.683192 18.590587
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.680694727426584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2263 %
Double Excitation Contribution : 19.7737 %
||T1||/||T2|| : 2.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.882105 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.393220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.179138
Printed all double excitations greater than 0.088935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6581 %
Double Excitation Contribution : 85.3419 %
||T1||/||T2|| : 0.4144
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 | | -0.099257 |
| 5 2 | 1 1 | 31 | | 0.355088 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.076572
Printed all double excitations greater than 0.184761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5863 %
Double Excitation Contribution : 7.4137 %
||T1||/||T2|| : 3.5339
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 | | 0.948945 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.054623 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.155310 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056966 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.060264 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054456
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= 0.666069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259646 7.065324
2 0.666561 18.138043
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= 0.666561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259644 7.065263
2 0.666547 18.137660
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.697339489369369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2617 %
Double Excitation Contribution : 19.7383 %
||T1||/||T2|| : 2.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.882304 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.392806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.179178
Printed all double excitations greater than 0.088856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6500 %
Double Excitation Contribution : 85.3500 %
||T1||/||T2|| : 0.4143
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 | | -0.099533 |
| 5 2 | 1 1 | 31 | | 0.354845 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.076551
Printed all double excitations greater than 0.184770
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261449 7.114387
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261442 7.114195
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.102444376665943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0210 %
Double Excitation Contribution : 18.9790 %
||T1||/||T2|| : 2.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.886569 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.383819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.180023
Printed all double excitations greater than 0.087130
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.738809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2410383619 6.5589874762
2 0.5848386380 15.9142688796
3 0.6683782631 18.1874977160
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.122847871659104
@@ 6 2 -198.779047595598627
@@ 6 3 -198.695507970461307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0427 %
Double Excitation Contribution (+/-): 0.1770 % / 3.7804 %
||T1||/||T2|| : 4.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.962436 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.166706 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7957 %
Double Excitation Contribution (+/-): 2.8049 % / 69.3994 %
||T1||/||T2|| : 0.6205
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 | | -0.168654 |
| 5 2 | 1 1 | 31 | | 0.475397 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.105443
Printed all double excitations greater than 0.169946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4758 %
Double Excitation Contribution (+/-): 0.6864 % / 1.8378 %
||T1||/||T2|| : 6.2142
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 | | 0.967368 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.077951 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.057639 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.032210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031776
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= 0.668378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241279 6.565523
2 0.587086 15.975433
3 0.668301 18.185391
Converged root to diff. 0.000077 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.695585394764294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0800 %
Double Excitation Contribution (+/-): 0.1768 % / 3.7433 %
||T1||/||T2|| : 4.9507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.962648 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.165698 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196041
Printed all double excitations greater than 0.039598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7539 %
Double Excitation Contribution (+/-): 2.8026 % / 69.4435 %
||T1||/||T2|| : 0.6198
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 | | -0.170413 |
| 5 2 | 1 1 | 31 | | 0.474121 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.105364
Printed all double excitations greater than 0.169995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4918 %
Double Excitation Contribution (+/-): 0.6804 % / 1.8279 %
||T1||/||T2|| : 6.2345
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 | | 0.967456 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.077564 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.057301 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.032020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031675
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= 0.587086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241550 6.572896
2 0.589581 16.043326
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= 0.589581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241547 6.572819
2 0.589510 16.041376
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.774376484743783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution (+/-): 0.1766 % / 3.7037 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.962875 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.164624 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7084 %
Double Excitation Contribution (+/-): 2.7993 % / 69.4923 %
||T1||/||T2|| : 0.6191
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 | | -0.172395 |
| 5 2 | 1 1 | 31 | | 0.472709 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.786817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.105278
Printed all double excitations greater than 0.170049
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242620 6.602015
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242620 6.602023
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.121266342791955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2693 %
Double Excitation Contribution (+/-): 0.1762 % / 3.5546 %
||T1||/||T2|| : 5.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.963726 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.160502 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038630
*******************************************************************************
--------------------------
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= 0.807448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589499081 7.0463854400
2 0.6623614400 18.0237716291
3 0.6833184447 18.5940407366
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.104936325519219
@@ 7 2 -198.701524793627868
@@ 7 3 -198.680567788900646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9497 %
Double Excitation Contribution : 20.0503 %
||T1||/||T2|| : 1.9969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.880545 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.396453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.178829
Printed all double excitations greater than 0.089555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7161 %
Double Excitation Contribution : 85.2839 %
||T1||/||T2|| : 0.4154
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 | | -0.098232 |
| 5 3 | 1 1 | 39 | | 0.357060 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.076723
Printed all double excitations greater than 0.184699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5095 %
Double Excitation Contribution : 7.4905 %
||T1||/||T2|| : 3.5143
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 | | 0.948527 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.054875 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.156759 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.057517 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.060746 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.060554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192364
Printed all double excitations greater than 0.054738
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= 0.683318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259564 7.063088
2 0.666065 18.124546
3 0.683192 18.590596
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= 0.683192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259564 7.063103
2 0.666069 18.124646
3 0.683192 18.590587
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.680694727426555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2263 %
Double Excitation Contribution : 19.7737 %
||T1||/||T2|| : 2.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.882105 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.393220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.179138
Printed all double excitations greater than 0.088935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6581 %
Double Excitation Contribution : 85.3419 %
||T1||/||T2|| : 0.4144
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 | | -0.099257 |
| 5 3 | 1 1 | 39 | | 0.355088 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.076572
Printed all double excitations greater than 0.184761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5863 %
Double Excitation Contribution : 7.4137 %
||T1||/||T2|| : 3.5339
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 | | 0.948945 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.054623 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.155310 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056966 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.060264 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054456
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= 0.666069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259646 7.065324
2 0.666561 18.138043
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= 0.666561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259644 7.065263
2 0.666547 18.137660
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.697339489369341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2617 %
Double Excitation Contribution : 19.7383 %
||T1||/||T2|| : 2.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.882304 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.392806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.179178
Printed all double excitations greater than 0.088856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6500 %
Double Excitation Contribution : 85.3500 %
||T1||/||T2|| : 0.4143
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 | | -0.099533 |
| 5 3 | 1 1 | 39 | | 0.354845 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.076551
Printed all double excitations greater than 0.184770
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261449 7.114387
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261442 7.114195
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.102444376665943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0210 %
Double Excitation Contribution : 18.9790 %
||T1||/||T2|| : 2.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.886569 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.383819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.180023
Printed all double excitations greater than 0.087130
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.738809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2410383619 6.5589874762
2 0.5848386380 15.9142688796
3 0.6683782631 18.1874977160
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.122847871659104
@@ 7 2 -198.779047595598627
@@ 7 3 -198.695507970461279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0427 %
Double Excitation Contribution (+/-): 0.1770 % / 3.7804 %
||T1||/||T2|| : 4.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.962436 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.166706 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7957 %
Double Excitation Contribution (+/-): 2.8049 % / 69.3994 %
||T1||/||T2|| : 0.6205
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 | | -0.168654 |
| 5 3 | 1 1 | 39 | | 0.475397 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.105443
Printed all double excitations greater than 0.169946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4758 %
Double Excitation Contribution (+/-): 0.6864 % / 1.8378 %
||T1||/||T2|| : 6.2142
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 | | 0.967368 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.077951 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.057639 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.032210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031776
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= 0.668378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241279 6.565523
2 0.587086 15.975433
3 0.668301 18.185391
Converged root to diff. 0.000077 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.695585394764265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0800 %
Double Excitation Contribution (+/-): 0.1768 % / 3.7433 %
||T1||/||T2|| : 4.9507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.962648 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.165698 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196041
Printed all double excitations greater than 0.039598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7539 %
Double Excitation Contribution (+/-): 2.8026 % / 69.4435 %
||T1||/||T2|| : 0.6198
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 | | -0.170413 |
| 5 3 | 1 1 | 39 | | 0.474121 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.105364
Printed all double excitations greater than 0.169995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4918 %
Double Excitation Contribution (+/-): 0.6804 % / 1.8279 %
||T1||/||T2|| : 6.2345
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 | | 0.967456 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.077564 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.057301 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.032020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031675
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= 0.587086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241550 6.572896
2 0.589581 16.043326
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= 0.589581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241547 6.572819
2 0.589510 16.041376
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.774376484743783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution (+/-): 0.1766 % / 3.7037 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.962875 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.164624 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7084 %
Double Excitation Contribution (+/-): 2.7993 % / 69.4923 %
||T1||/||T2|| : 0.6191
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 | | -0.172395 |
| 5 3 | 1 1 | 39 | | 0.472709 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.786817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.105278
Printed all double excitations greater than 0.170049
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242620 6.602015
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242620 6.602023
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.121266342791955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2693 %
Double Excitation Contribution (+/-): 0.1762 % / 3.5546 %
||T1||/||T2|| : 5.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.963726 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.160502 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038630
*******************************************************************************
--------------------------
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= 0.790386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3812889568 10.3754002996
2 0.7158908950 19.4803821974
3 0.7886694319 21.4607869273
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.982597276763642
@@ 8 2 -198.647995338560861
@@ 8 3 -198.575216801660730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0889 %
Double Excitation Contribution : 99.9111 %
||T1||/||T2|| : 0.0298
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 | | -0.017222 |
| 3 6 | 1 1 | 55 | | 0.017222 |
| 6 3 | 1 1 | 32 | | -0.009082 |
| 7 2 | 1 1 | 17 | | 0.009082 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688912 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.005963
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5262 %
Double Excitation Contribution : 98.4738 %
||T1||/||T2|| : 0.1245
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 | | -0.083246 |
| 3 6 | 1 1 | 55 | | -0.083246 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.678049 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.678049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.024708
Printed all double excitations greater than 0.198468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1629 %
Double Excitation Contribution : 7.8371 %
||T1||/||T2|| : 3.4293
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 | | 0.674023 |
| 3 6 | 1 1 | 55 | | 0.674023 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.114011 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.114011 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.065643 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.065643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055990
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= 0.788669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381334 10.376625
2 0.716012 19.483680
3 0.788667 21.460721
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.575219225926929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0889 %
Double Excitation Contribution : 99.9111 %
||T1||/||T2|| : 0.0298
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 | | -0.017222 |
| 3 6 | 1 1 | 55 | | 0.017222 |
| 6 3 | 1 1 | 32 | | -0.009082 |
| 7 2 | 1 1 | 17 | | 0.009082 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688912 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.005963
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5321 %
Double Excitation Contribution : 98.4679 %
||T1||/||T2|| : 0.1247
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 | | -0.083419 |
| 3 6 | 1 1 | 55 | | -0.083419 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.678026 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.678026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.024756
Printed all double excitations greater than 0.198462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1603 %
Double Excitation Contribution : 7.8397 %
||T1||/||T2|| : 3.4286
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 | | 0.674014 |
| 3 6 | 1 1 | 55 | | 0.674014 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.114011 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.114011 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.065746 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.065746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.192000
Printed all double excitations greater than 0.055999
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= 0.716012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383211 10.427699
2 0.720993 19.619205
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= 0.720993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383084 10.424248
2 0.720660 19.610150
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= 0.720660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383093 10.424479
2 0.720682 19.610755
Converged root to diff. -0.000022 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.643204233676727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0904 %
Double Excitation Contribution : 99.9096 %
||T1||/||T2|| : 0.0301
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 | | -0.017396 |
| 3 6 | 1 1 | 55 | | 0.017396 |
| 6 3 | 1 1 | 32 | | -0.009143 |
| 7 2 | 1 1 | 17 | | 0.009143 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688866 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.006012
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7815 %
Double Excitation Contribution : 98.2185 %
||T1||/||T2|| : 0.1347
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 | | -0.090272 |
| 3 6 | 1 1 | 55 | | -0.090272 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.676667 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.676667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.026695
Printed all double excitations greater than 0.198210
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391162 10.644066
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390981 10.639136
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390985 10.639247
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.972901091024539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0963 %
Double Excitation Contribution : 99.9037 %
||T1||/||T2|| : 0.0310
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 | | -0.018109 |
| 3 6 | 1 1 | 55 | | 0.018109 |
| 6 3 | 1 1 | 32 | | -0.009349 |
| 7 2 | 1 1 | 17 | | 0.009349 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688691 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.688691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.006207
Printed all double excitations greater than 0.199904
*******************************************************************************
--------------------------
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= 0.789086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3842654156 10.4563938616
2 0.6273904724 17.0721631932
3 0.7731126234 21.0374646340
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.979620818037631
@@ 8 2 -198.736495761241002
@@ 8 3 -198.590773610163950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3683 %
Double Excitation Contribution (+/-): 0.1082 % / 99.5235 %
||T1||/||T2|| : 0.0608
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 | | -0.035473 |
| 3 6 | 1 1 | 55 | | -0.035473 |
| 6 3 | 1 1 | 32 | | -0.017846 |
| 7 2 | 1 1 | 17 | | -0.017846 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687627 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.012138
Printed all double excitations greater than 0.199631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2946 %
Double Excitation Contribution (+/-): 0.1257 % / 98.5797 %
||T1||/||T2|| : 0.1145
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 | | 0.071438 |
| 3 6 | 1 1 | 55 | | -0.071438 |
| 6 3 | 1 1 | 32 | | -0.029595 |
| 7 2 | 1 1 | 17 | | 0.029595 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.680027 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.680027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.022756
Printed all double excitations greater than 0.198701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7039 %
Double Excitation Contribution (+/-): 0.6196 % / 1.6766 %
||T1||/||T2|| : 6.5231
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 | | 0.689187 |
| 3 6 | 1 1 | 55 | | 0.689187 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.057163 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057163 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.041476 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.041476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030306
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= 0.773113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384680 10.467671
2 0.628572 17.104304
3 0.773095 21.036975
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.590791592264253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3696 %
Double Excitation Contribution (+/-): 0.1081 % / 99.5222 %
||T1||/||T2|| : 0.0609
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 | | -0.035553 |
| 3 6 | 1 1 | 55 | | -0.035553 |
| 6 3 | 1 1 | 32 | | -0.017867 |
| 7 2 | 1 1 | 17 | | -0.017867 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687618 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.012160
Printed all double excitations greater than 0.199630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3195 %
Double Excitation Contribution (+/-): 0.1256 % / 98.5550 %
||T1||/||T2|| : 0.1156
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 | | 0.072205 |
| 3 6 | 1 1 | 55 | | -0.072205 |
| 6 3 | 1 1 | 32 | | -0.029784 |
| 7 2 | 1 1 | 17 | | 0.029784 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.679840 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.679840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.022974
Printed all double excitations greater than 0.198676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7071 %
Double Excitation Contribution (+/-): 0.6186 % / 1.6743 %
||T1||/||T2|| : 6.5278
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 | | 0.689206 |
| 3 6 | 1 1 | 55 | | 0.689206 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.057119 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057119 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.041441 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.041441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030285
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= 0.628572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388314 10.566559
2 0.638684 17.379473
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= 0.638684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388066 10.559824
2 0.638009 17.361118
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= 0.638009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388083 10.560271
2 0.638054 17.362328
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.725832398187748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3805 %
Double Excitation Contribution (+/-): 0.1076 % / 99.5119 %
||T1||/||T2|| : 0.0618
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 | | -0.036208 |
| 3 6 | 1 1 | 55 | | -0.036208 |
| 6 3 | 1 1 | 32 | | -0.018046 |
| 7 2 | 1 1 | 17 | | -0.018046 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687505 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.012337
Printed all double excitations greater than 0.199619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5451 %
Double Excitation Contribution (+/-): 0.1258 % / 98.3291 %
||T1||/||T2|| : 0.1253
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 | | 0.078891 |
| 3 6 | 1 1 | 55 | | -0.078891 |
| 6 3 | 1 1 | 32 | | -0.031327 |
| 7 2 | 1 1 | 17 | | 0.031327 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.678251 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.678251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.024860
Printed all double excitations greater than 0.198449
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393931 10.719421
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393802 10.715886
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393804 10.715965
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.970081771478590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3986 %
Double Excitation Contribution (+/-): 0.1069 % / 99.4945 %
||T1||/||T2|| : 0.0633
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 | | -0.037261 |
| 3 6 | 1 1 | 55 | | -0.037261 |
| 6 3 | 1 1 | 32 | | -0.018345 |
| 7 2 | 1 1 | 17 | | -0.018345 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687338 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.012627
Printed all double excitations greater than 0.199601
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7661907968
Total MP2 energy: -199.3422483928
Total CC2 energy: -199.3510853116
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8840645 | 24.05662 | 194029.726 | 94.49 |
| ^1Ag | 2 | 0.8865147 | 24.12329 | 194567.491 | 95.05 |
| ^1Ag | 3 | 0.8973811 | 24.41898 | 196952.378 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8265193 | 22.49074 | 181400.026 | 98.77 |
| ^3Ag | 2 | 0.8642661 | 23.51788 | 189684.481 | 98.49 |
| ^3Ag | 3 | 0.8646944 | 23.52953 | 189778.478 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1682929 | 4.57948 | 36936.027 | 95.38 |
| ^1B3u | 2 | 0.7420531 | 20.19229 | 162861.836 | 93.68 |
| ^1B3u | 3 | 0.7886555 | 21.46041 | 173089.877 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1229767 | 3.34637 | 26990.261 | 98.71 |
| ^3B3u | 2 | 0.7269682 | 19.78181 | 159551.074 | 98.04 |
| ^3B3u | 3 | 0.7727480 | 21.02754 | 169598.580 | 96.53 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1682929 | 4.57948 | 36936.027 | 95.38 |
| ^1B2u | 2 | 0.7420531 | 20.19229 | 162861.836 | 93.68 |
| ^1B2u | 3 | 0.7886555 | 21.46041 | 173089.877 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1229767 | 3.34637 | 26990.261 | 98.71 |
| ^3B2u | 2 | 0.7269682 | 19.78181 | 159551.074 | 98.04 |
| ^3B2u | 3 | 0.7727480 | 21.02754 | 169598.580 | 96.53 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8865152 | 24.12331 | 194567.595 | 94.55 |
| ^1B1g | 2 | 0.8872837 | 24.14422 | 194736.258 | 95.23 |
| ^1B1g | 3 | 0.8981310 | 24.43939 | 197116.962 | 92.33 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8642663 | 23.51788 | 189684.527 | 98.49 |
| ^3B1g | 2 | 0.8872912 | 24.14442 | 194737.905 | 98.10 |
| ^3B1g | 3 | 0.8969162 | 24.40633 | 196850.344 | 96.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5416150 | 14.73809 | 118870.757 | 96.59 |
| ^1B1u | 2 | 0.7715420 | 20.99472 | 169333.885 | 94.31 |
| ^1B1u | 3 | 0.8307175 | 22.60497 | 182321.422 | 93.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2581488 | 7.02459 | 56657.110 | 99.50 |
| ^3B1u | 2 | 0.7374864 | 20.06802 | 161859.545 | 98.16 |
| ^3B1u | 3 | 0.7587265 | 20.64600 | 166521.216 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2913528 | 7.92811 | 63944.549 | 93.90 |
| ^1B2g | 2 | 0.6656602 | 18.11354 | 146095.532 | 94.08 |
| ^1B2g | 3 | 0.8537123 | 23.23069 | 187368.183 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2569758 | 6.99267 | 56399.672 | 98.49 |
| ^3B2g | 2 | 0.6531142 | 17.77214 | 143341.988 | 97.80 |
| ^3B2g | 3 | 0.8441019 | 22.96918 | 185258.960 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2913528 | 7.92811 | 63944.549 | 93.90 |
| ^1B3g | 2 | 0.6656602 | 18.11354 | 146095.532 | 94.08 |
| ^1B3g | 3 | 0.8537123 | 23.23069 | 187368.183 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2569758 | 6.99267 | 56399.672 | 98.49 |
| ^3B3g | 2 | 0.6531142 | 17.77214 | 143341.988 | 97.80 |
| ^3B3g | 3 | 0.8441019 | 22.96918 | 185258.960 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7715421 | 20.99473 | 169333.915 | 94.31 |
| ^1Au | 2 | 0.7732033 | 21.03993 | 169698.512 | 94.48 |
| ^1Au | 3 | 1.0122396 | 27.54444 | 222160.904 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7587282 | 20.64604 | 166521.582 | 97.90 |
| ^3Au | 2 | 0.7733715 | 21.04451 | 169735.419 | 97.71 |
| ^3Au | 3 | 1.0042447 | 27.32689 | 220406.244 | 96.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4670208247
2 ^1Ag -198.4645705859
3 ^1Ag -198.4537042408
1 ^3Ag -198.5245659710
2 ^3Ag -198.4868192160
3 ^3Ag -198.4863909345
1 ^1B3u -199.1827923876
2 ^1B3u -198.6090321818
3 ^1B3u -198.5624297976
1 ^3B3u -199.2281086326
2 ^3B3u -198.6241171232
3 ^3B3u -198.5783373133
1 ^1B2u -199.1827923876
2 ^1B2u -198.6090321818
3 ^1B2u -198.5624297976
1 ^3B2u -199.2281086326
2 ^3B2u -198.6241171232
3 ^3B2u -198.5783373133
1 ^1B1g -198.4645701113
2 ^1B1g -198.4638016263
3 ^1B1g -198.4529543398
1 ^3B1g -198.4868190081
2 ^3B1g -198.4637941213
3 ^3B1g -198.4541691419
1 ^1B1u -198.8094702857
2 ^1B1u -198.5795433541
3 ^1B1u -198.5203677836
1 ^3B1u -199.0929365210
2 ^3B1u -198.6135989552
3 ^3B1u -198.5923588185
1 ^1B2g -199.0597325077
2 ^1B2g -198.6854250820
3 ^1B2g -198.4973730466
1 ^3B2g -199.0941094970
2 ^3B2g -198.6979711533
3 ^3B2g -198.5069833737
1 ^1B3g -199.0597325077
2 ^1B3g -198.6854250820
3 ^1B3g -198.4973730466
1 ^3B3g -199.0941094970
2 ^3B3g -198.6979711533
3 ^3B3g -198.5069833737
1 ^1Au -198.5795432164
2 ^1Au -198.5778819909
3 ^1Au -198.3388457457
1 ^3Au -198.5923571479
2 ^3Au -198.5777138291
3 ^3Au -198.3468405617
Total SCF energy: -198.7661907968
Total RSTAR energy: -199.3510853116
Total CCSD energy: -199.3415720748
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5001130 | 13.60877 | 109762.115 | 0.26 |
| ^1Ag | 2 | 0.5065237 | 13.78321 | 111169.102 | 0.55 |
| ^1Ag | 3 | 0.8692487 | 23.65346 | 190778.039 | 72.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8254389 | 22.46133 | 181162.890 | 98.70 |
| ^3Ag | 2 | 0.8583996 | 23.35824 | 188396.939 | 98.45 |
| ^3Ag | 3 | 0.8671618 | 23.59667 | 190320.020 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1640397 | 4.46375 | 36002.558 | 93.32 |
| ^1B3u | 2 | 0.7598186 | 20.67571 | 166760.897 | 94.89 |
| ^1B3u | 3 | 0.8160260 | 22.20520 | 179097.015 | 91.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1193642 | 3.24807 | 26197.419 | 98.46 |
| ^3B3u | 2 | 0.7369660 | 20.05387 | 161745.347 | 98.41 |
| ^3B3u | 3 | 0.8030943 | 21.85331 | 176258.830 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1640397 | 4.46375 | 36002.558 | 93.32 |
| ^1B2u | 2 | 0.7598186 | 20.67571 | 166760.897 | 94.89 |
| ^1B2u | 3 | 0.8160260 | 22.20520 | 179097.015 | 91.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1193642 | 3.24807 | 26197.419 | 98.46 |
| ^3B2u | 2 | 0.7369660 | 20.05387 | 161745.347 | 98.41 |
| ^3B2u | 3 | 0.8030943 | 21.85331 | 176258.830 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5001118 | 13.60874 | 109761.858 | 0.14 |
| ^1B1g | 2 | 0.8914441 | 24.25743 | 195649.371 | 94.60 |
| ^1B1g | 3 | 0.8925328 | 24.28705 | 195888.312 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4885614 | 13.29443 | 107226.823 | 0.51 |
| ^3B1g | 2 | 0.8671599 | 23.59662 | 190319.600 | 98.59 |
| ^3B1g | 3 | 0.8894444 | 24.20301 | 195210.479 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5391917 | 14.67215 | 118338.909 | 95.11 |
| ^1B1u | 2 | 0.7878931 | 21.43966 | 172922.553 | 94.90 |
| ^1B1u | 3 | 0.8589634 | 23.37358 | 188520.670 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2426595 | 6.60310 | 53257.602 | 99.44 |
| ^3B1u | 2 | 0.5371990 | 14.61793 | 117901.546 | 1.05 |
| ^3B1u | 3 | 0.5392218 | 14.67297 | 118345.511 | 1.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2748221 | 7.47829 | 60316.489 | 88.15 |
| ^1B2g | 2 | 0.6845956 | 18.62879 | 150251.357 | 94.77 |
| ^1B2g | 3 | 0.8074482 | 21.97178 | 177214.401 | 18.55 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2493359 | 6.78477 | 54722.897 | 97.73 |
| ^3B2g | 2 | 0.6685727 | 18.19279 | 146734.756 | 98.20 |
| ^3B2g | 3 | 0.7388086 | 20.10401 | 162149.753 | 27.76 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2748221 | 7.47829 | 60316.489 | 88.15 |
| ^1B3g | 2 | 0.6845956 | 18.62879 | 150251.357 | 94.77 |
| ^1B3g | 3 | 0.8074482 | 21.97178 | 177214.401 | 18.55 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2493359 | 6.78477 | 54722.897 | 97.73 |
| ^3B3g | 2 | 0.6685727 | 18.19279 | 146734.756 | 98.20 |
| ^3B3g | 3 | 0.7388086 | 20.10401 | 162149.753 | 27.76 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5345849 | 14.54679 | 117327.817 | 0.25 |
| ^1Au | 2 | 0.7878935 | 21.43967 | 172922.624 | 94.90 |
| ^1Au | 3 | 0.7903861 | 21.50750 | 173469.700 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5371986 | 14.61792 | 117901.470 | 1.05 |
| ^3Au | 2 | 0.7732070 | 21.04003 | 169699.323 | 98.36 |
| ^3Au | 3 | 0.7890857 | 21.47211 | 173184.297 | 98.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8414590762
2 ^1Ag -198.8350483732
3 ^1Ag -198.4723233609
1 ^3Ag -198.5161332057
2 ^3Ag -198.4831724514
3 ^3Ag -198.4744102520
1 ^1B3u -199.1775323471
2 ^1B3u -198.5817535138
3 ^1B3u -198.5255460249
1 ^3B3u -199.2222078489
2 ^3B3u -198.6046060404
3 ^3B3u -198.5384777461
1 ^1B2u -199.1775323471
2 ^1B2u -198.5817535138
3 ^1B2u -198.5255460249
1 ^3B2u -199.2222078489
2 ^3B2u -198.6046060404
3 ^3B2u -198.5384777461
1 ^1B1g -198.8414602486
2 ^1B1g -198.4501279409
3 ^1B1g -198.4490392436
1 ^3B1g -198.8530107163
2 ^3B1g -198.4744121618
3 ^3B1g -198.4521276791
1 ^1B1u -198.8023803258
2 ^1B1u -198.5536789426
3 ^1B1u -198.4826086924
1 ^3B1u -199.0989125847
2 ^3B1u -198.8043730979
3 ^3B1u -198.8023502449
1 ^1B2g -199.0667499289
2 ^1B2g -198.6569765155
3 ^1B2g -198.5341238461
1 ^3B2g -199.0922362091
2 ^3B2g -198.6729993261
3 ^3B2g -198.6027634300
1 ^1B3g -199.0667499289
2 ^1B3g -198.6569765155
3 ^1B3g -198.5341238461
1 ^3B3g -199.0922362091
2 ^3B3g -198.6729993261
3 ^3B3g -198.6027634300
1 ^1Au -198.8069871994
2 ^1Au -198.5536786219
3 ^1Au -198.5511859583
1 ^3Au -198.8043734476
2 ^3Au -198.5683650618
3 ^3Au -198.5524863491
Total SCF energy: -198.7661907968
Total RSTAR energy: -199.3415720748
Total CC3 energy: -199.3638862336
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3479065 | 9.46702 | 76356.646 | 0.13 |
| ^1Ag | 2 | 0.3589888 | 9.76858 | 78788.927 | 0.30 |
| ^1Ag | 3 | 0.7557630 | 20.56536 | 165870.804 | 25.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8252329 | 22.45573 | 181117.676 | 97.97 |
| ^3Ag | 2 | 0.8534712 | 23.22413 | 187315.270 | 97.05 |
| ^3Ag | 3 | 0.8661552 | 23.56928 | 190099.097 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1608667 | 4.37741 | 35306.166 | 90.94 |
| ^1B3u | 2 | 0.7567892 | 20.59328 | 166096.027 | 87.41 |
| ^1B3u | 3 | 0.7650985 | 20.81939 | 167919.711 | 9.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1188791 | 3.23487 | 26090.957 | 98.00 |
| ^3B3u | 2 | 0.7091574 | 19.29716 | 155642.062 | 15.27 |
| ^3B3u | 3 | 0.7348948 | 19.99751 | 161290.769 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1608667 | 4.37741 | 35306.166 | 90.94 |
| ^1B2u | 2 | 0.7567892 | 20.59328 | 166096.027 | 87.41 |
| ^1B2u | 3 | 0.7650985 | 20.81939 | 167919.711 | 9.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1188791 | 3.23487 | 26090.957 | 98.00 |
| ^3B2u | 2 | 0.7091574 | 19.29716 | 155642.062 | 15.27 |
| ^3B2u | 3 | 0.7348948 | 19.99751 | 161290.769 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3479060 | 9.46700 | 76356.550 | 0.07 |
| ^1B1g | 2 | 0.7703296 | 20.96174 | 169067.806 | 0.88 |
| ^1B1g | 3 | 0.8916282 | 24.26244 | 195689.762 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3313038 | 9.01523 | 72712.776 | 0.25 |
| ^3B1g | 2 | 0.7003347 | 19.05708 | 153705.704 | 1.51 |
| ^3B1g | 3 | 0.8661532 | 23.56923 | 190098.663 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5282373 | 14.37407 | 115934.693 | 93.57 |
| ^1B1u | 2 | 0.7206816 | 19.61074 | 158171.332 | 1.78 |
| ^1B1u | 3 | 0.7776046 | 21.15970 | 170664.473 | 5.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2483455 | 6.75782 | 54505.537 | 99.37 |
| ^3B1u | 2 | 0.3938049 | 10.71598 | 86430.192 | 0.40 |
| ^3B1u | 3 | 0.3962140 | 10.78153 | 86958.912 | 0.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2614419 | 7.11419 | 57379.855 | 81.02 |
| ^1B2g | 2 | 0.6665467 | 18.13766 | 146290.100 | 14.65 |
| ^1B2g | 3 | 0.6831915 | 18.59059 | 149943.203 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2426199 | 6.60202 | 53248.911 | 96.27 |
| ^3B2g | 2 | 0.5895097 | 16.04138 | 129382.434 | 27.71 |
| ^3B2g | 3 | 0.6683008 | 18.18539 | 146675.079 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2614419 | 7.11419 | 57379.855 | 81.02 |
| ^1B3g | 2 | 0.6665467 | 18.13766 | 146290.100 | 14.65 |
| ^1B3g | 3 | 0.6831915 | 18.59059 | 149943.203 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2426199 | 6.60202 | 53248.911 | 96.27 |
| ^3B3g | 2 | 0.5895097 | 16.04138 | 129382.434 | 27.71 |
| ^3B3g | 3 | 0.6683008 | 18.18539 | 146675.079 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3909851 | 10.63925 | 85811.319 | 0.10 |
| ^1Au | 2 | 0.7206820 | 19.61075 | 158171.415 | 1.78 |
| ^1Au | 3 | 0.7886670 | 21.46072 | 173092.399 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3938045 | 10.71596 | 86430.088 | 0.40 |
| ^3Au | 2 | 0.6380538 | 17.36233 | 140036.629 | 1.55 |
| ^3Au | 3 | 0.7730946 | 21.03698 | 169674.660 | 97.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0159797545
2 ^1Ag -199.0048974666
3 ^1Ag -198.6081232362
1 ^3Ag -198.5386533748
2 ^3Ag -198.5104150599
3 ^3Ag -198.4977310085
1 ^1B3u -199.2030195048
2 ^1B3u -198.6070970436
3 ^1B3u -198.5987877284
1 ^3B3u -199.2450070838
2 ^3B3u -198.6547288128
3 ^3B3u -198.6289914091
1 ^1B2u -199.2030195048
2 ^1B2u -198.6070970420
3 ^1B2u -198.5987877278
1 ^3B2u -199.2450070838
2 ^3B2u -198.6547288128
3 ^3B2u -198.6289914091
1 ^1B1g -199.0159801909
2 ^1B1g -198.5935566222
3 ^1B1g -198.4722580654
1 ^3B1g -199.0325824463
2 ^3B1g -198.6635515092
3 ^3B1g -198.4977329879
1 ^1B1u -198.8356489014
2 ^1B1u -198.6432046119
3 ^1B1u -198.5862816736
1 ^3B1u -199.1155407331
2 ^3B1u -198.9700812974
3 ^3B1u -198.9676722744
1 ^1B2g -199.1024443767
2 ^1B2g -198.6973394894
3 ^1B2g -198.6806947274
1 ^3B2g -199.1212663428
2 ^3B2g -198.7743764847
3 ^3B2g -198.6955853948
1 ^1B3g -199.1024443767
2 ^1B3g -198.6973394894
3 ^1B3g -198.6806947274
1 ^3B3g -199.1212663428
2 ^3B3g -198.7743764847
3 ^3B3g -198.6955853948
1 ^1Au -198.9729010910
2 ^1Au -198.6432042337
3 ^1Au -198.5752192259
1 ^3Au -198.9700817715
2 ^3Au -198.7258323982
3 ^3Au -198.5907915923
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 139460.675 35519.998
Date and time (Linux) : Thu Jan 23 05:58:09 2020
Host name : nazare085.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 38 hours 44 minutes 24 seconds
Total wall time used in DALTON: 9 hours 52 minutes 1 second
Date and time (Linux) : Thu Jan 23 05:58:09 2020
Host name : nazare085.cluster
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