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BSE-PES/Data/diatomics/F2/QZ/f2_f2-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 17:44:51 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
*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 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.55000000 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 1.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
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: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 25.563055 0.000000 1.000000 0.000000
IC 25.563055 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 19769.90 MHz ( 0.659453 cm-1)
@ Nuclear repulsion energy : 26.129032258065 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 2.40 seconds
Total CPU time used in HERMIT: 2.59 seconds
Total wall time used in HERMIT: 0.65 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
-26.384300 -1.695799 -0.797753
Huckel EHT eigenvalues for symmetry : 2
-0.776232
Huckel EHT eigenvalues for symmetry : 3
-0.776232
Huckel EHT eigenvalues for symmetry : 5
-26.383158 -1.498502 -0.610888
Huckel EHT eigenvalues for symmetry : 6
-0.683768
Huckel EHT eigenvalues for symmetry : 7
-0.683768
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 17:44:52 2020
Host name : nazare053.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -198.643063361 1.77D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002340
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.714628860 3.14D-01 -7.16D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001844
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.718077669 5.95D-02 -3.45D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002478
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.718391768 2.10D-02 -3.14D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002084
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.718415263 4.76D-03 -2.35D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002224
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.718416338 8.57D-04 -1.07D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002180
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.718416384 8.55D-05 -4.59D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002186
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.718416384 6.89D-06 -3.22D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002185
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.718416384 7.22D-07 -3.47D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.718416383864 7.22D-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 -26.44347528 -1.68443494 -0.67468752 0.45082041 0.67325852
1.48129718 1.71120667 1.99387983 2.16469590 3.95576152
4.27178362 5.07040558 5.20073185 5.21411734 6.06573392
10.97160545 11.81389473 11.82485758 11.91778263 14.12520738
14.87962674 14.89164218 15.01766540
2 B3u -0.77791385 0.54558213 1.36730962 2.07057486 4.13168471
4.46809343 5.12233013 5.26857685 11.71287669 11.87477825
14.28751512 14.88134537 14.94995665 15.14292512 31.14408990
33.76331673
3 B2u -0.77791385 0.54558213 1.36730962 2.07057486 4.13168471
4.46809343 5.12233013 5.26857685 11.71287669 11.87477825
14.28751512 14.88134537 14.94995665 15.14292512 31.14408990
33.76331673
4 B1g 1.48129718 4.27178362 5.20073185 11.81389473 11.91778263
14.87962674 15.01766540 31.20587678
5 B1u -26.44332154 -1.54459094 -0.04631198 0.51875184 0.87298446
1.66994118 2.01942697 2.29954958 3.09542271 4.67083754
5.10461242 5.32565850 5.35777804 5.49609474 6.99365028
11.22700360 11.90009592 11.91837771 12.30600457 14.57806047
14.84579237 14.90500928
6 B2g -0.70042250 0.65572351 2.02426682 2.24586915 4.52023501
4.93792506 5.23497139 5.84545032 11.88621972 12.05187566
14.32578412 14.86691531 15.16998915 15.74544136 31.52317898
34.10157177
7 B3g -0.70042250 0.65572351 2.02426682 2.24586915 4.52023501
4.93792506 5.23497139 5.84545032 11.88621972 12.05187566
14.32578412 14.86691531 15.16998915 15.74544136 31.52317898
34.10157177
8 Au 1.66994118 4.67083754 5.32565850 11.90009592 11.91837771
14.90500928 15.25171410 31.33488062
E(LUMO) : -0.04631198 au (symmetry 5)
- E(HOMO) : -0.67468752 au (symmetry 1)
------------------------------------------
gap : 0.62837554 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.589 0.317
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.718416383864
@ Nuclear repulsion: 26.129032258065
@ Electronic energy: -224.847448641929
@ Final gradient norm: 0.000000722103
Date and time (Linux) : Thu Jan 23 17:44:52 2020
Host name : nazare053.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 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 -0.0047 0.0014 0.0867 -0.0188 0.0000 0.0748
2 F :s 0.0039 0.6684 0.1167 0.0483 -0.0215 -0.0000 0.5734
3 F :s -0.0002 0.0041 -0.0008 -0.8726 0.2488 -0.0000 -0.6563
4 F :s -0.0013 0.0018 0.0006 0.0566 -0.0416 0.0000 0.8468
5 F :s -0.0017 -0.0185 0.0543 3.1328 -0.5418 0.0000 0.8298
6 F :pz -0.0035 -0.0439 0.6271 -0.0606 -0.2837 -0.0000 -0.2936
7 F :pz 0.0018 0.0020 -0.0126 0.1026 0.6271 -0.0000 0.0982
8 F :pz 0.0023 -0.0074 0.0352 -0.4891 -2.9034 0.0000 -0.4616
9 F :pz 0.0008 0.0057 0.0106 0.2989 1.2963 -0.0000 0.3472
10 F :dxx -0.0006 0.0015 0.0007 -0.0320 0.0074 -0.0033 -0.0200
11 F :dyy -0.0006 0.0015 0.0007 -0.0320 0.0074 0.0033 -0.0200
12 F :dzz -0.0001 0.0011 -0.0010 -0.0313 0.0065 0.0000 -0.0286
13 F :dxx 0.0013 -0.0019 0.0006 -0.0583 0.0112 -0.0287 -0.0291
14 F :dyy 0.0013 -0.0019 0.0006 -0.0583 0.0112 0.0287 -0.0291
15 F :dzz -0.0008 0.0012 -0.0032 -0.0655 0.0367 -0.0000 -0.0807
16 F :dxx 0.0001 0.0015 -0.0002 -0.5710 0.1452 -0.3621 -0.1862
17 F :dyy 0.0001 0.0015 -0.0002 -0.5710 0.1452 0.3621 -0.1862
18 F :dzz 0.0001 0.0058 -0.0183 -0.5808 0.1900 -0.0000 -0.6785
19 F :fxxz -0.0001 -0.0002 0.0002 0.0026 0.0141 -0.0012 -0.0011
20 F :fyyz -0.0001 -0.0002 0.0002 0.0026 0.0141 0.0012 -0.0011
21 F :fzzz -0.0001 -0.0002 0.0009 0.0032 0.0113 -0.0000 0.0037
22 F :fxxz -0.0001 0.0010 -0.0035 0.0545 0.2894 0.0088 0.0619
23 F :fyyz -0.0001 0.0010 -0.0035 0.0545 0.2894 -0.0088 0.0619
24 F :fzzz -0.0001 -0.0007 0.0001 0.0500 0.3041 -0.0000 0.0349
25 F :g500 -0.0002 0.0003 0.0001 -0.0108 0.0035 0.0079 -0.0105
26 F :g500 -0.0003 0.0006 0.0001 -0.0216 0.0070 -0.0000 -0.0209
27 F :g500 -0.0001 0.0004 0.0000 -0.0209 0.0049 0.0071 -0.0142
28 F :g500 -0.0002 0.0003 0.0001 -0.0108 0.0035 -0.0079 -0.0105
29 F :g500 -0.0001 0.0004 0.0000 -0.0209 0.0049 -0.0071 -0.0142
Orbital 8 9 10 11 12 13
1 F :s -0.2204 -0.0071 0.1204 0.0000 -0.3717 -0.0000
2 F :s -1.2675 0.0011 0.2898 0.0000 -0.7922 -0.0000
3 F :s 2.2316 -0.0720 -1.5747 -0.0000 5.1062 0.0000
4 F :s -2.3349 0.0323 2.4753 0.0000 -8.2622 0.0000
5 F :s -3.5267 0.0254 0.9047 0.0000 -2.6714 0.0000
6 F :pz -0.0968 -0.7287 0.1394 0.0000 0.2492 0.0000
7 F :pz 0.0288 -1.7469 -0.5435 -0.0000 -0.4978 -0.0000
8 F :pz -0.1123 7.3987 3.1901 -0.0000 2.7778 0.0000
9 F :pz 0.1758 -0.9087 -0.3766 -0.0000 -0.2970 -0.0000
10 F :dxx 0.0747 -0.0004 -0.0598 -0.0047 0.1559 0.0742
11 F :dyy 0.0747 -0.0004 -0.0598 0.0047 0.1559 -0.0742
12 F :dzz 0.0680 0.0070 -0.0288 -0.0000 0.1597 0.0000
13 F :dxx 0.1664 -0.0020 -0.0937 -0.0044 0.3746 0.0203
14 F :dyy 0.1664 -0.0020 -0.0937 0.0044 0.3746 -0.0203
15 F :dzz 0.1547 -0.0273 -0.1664 -0.0000 0.3999 -0.0000
16 F :dxx 1.3426 -0.1131 -0.3991 -0.0079 1.3440 -0.2393
17 F :dyy 1.3426 -0.1131 -0.3991 0.0079 1.3440 0.2393
18 F :dzz 1.0199 0.1156 -0.5063 -0.0000 1.3089 0.0000
19 F :fxxz -0.0008 -0.0314 -0.0519 0.0352 -0.0325 0.0017
20 F :fyyz -0.0008 -0.0314 -0.0519 -0.0352 -0.0325 -0.0017
21 F :fzzz -0.0012 -0.0292 -0.0179 0.0000 -0.0285 -0.0000
22 F :fxxz 0.0050 -0.7826 -0.2268 -0.3611 -0.3852 -0.0345
23 F :fyyz 0.0050 -0.7826 -0.2268 0.3611 -0.3852 0.0345
24 F :fzzz 0.0145 -0.8157 -0.6067 0.0000 -0.4320 -0.0000
25 F :g500 0.0247 -0.0002 -0.0271 -0.0033 0.0557 0.0482
26 F :g500 0.0494 -0.0004 -0.0542 -0.0000 0.1115 0.0000
27 F :g500 0.0530 -0.0014 -0.0328 -0.0004 0.1143 0.0486
28 F :g500 0.0247 -0.0002 -0.0271 0.0033 0.0557 -0.0482
29 F :g500 0.0530 -0.0014 -0.0328 0.0004 0.1143 -0.0486
30 F :g500 0.0264 0.0024 0.0037 -0.0000 0.0570 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6975 -0.3495 -0.1181 -0.7025 -0.0461 -0.0000 0.5722
2 F :px -0.0053 0.4923 -0.1703 -1.6151 -0.2092 -0.0000 -1.2538
3 F :px -0.0008 -2.3423 0.7441 6.9902 1.0228 0.0000 6.8395
4 F :px -0.0129 1.1068 -0.1404 -0.6860 -0.1160 -0.0000 -0.6734
5 F :dxz -0.0008 -0.0001 -0.0078 0.0009 -0.0052 -0.0000 -0.0397
6 F :dxz -0.0022 -0.0005 -0.0507 0.0123 0.0104 0.0000 -0.0102
7 F :dxz -0.0071 0.0170 -0.6475 0.1245 -0.0954 0.0000 0.1424
8 F :fxxx 0.0002 0.0122 -0.0034 -0.0316 -0.0174 0.0138 -0.0723
9 F :fxyy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 -0.0415 -0.0723
10 F :fxzz 0.0007 0.0115 -0.0028 -0.0330 0.0368 -0.0000 -0.0700
11 F :fxxx -0.0009 0.2440 -0.0794 -0.7580 -0.0073 -0.1505 -1.0213
12 F :fxyy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 0.4515 -1.0213
13 F :fxzz 0.0025 0.2442 -0.0727 -0.7489 -0.5637 -0.0000 -1.0231
14 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 0.0005 -0.0262
15 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 -0.0014 -0.0262
16 F :g500 -0.0001 -0.0008 0.0119 -0.0022 0.0056 -0.0000 -0.0236
Orbital 8 9 10 11
1 F :px -0.1669 0.1747 0.0000 5.3310
2 F :px 0.3066 -0.0912 -0.0000 -2.5380
3 F :px -1.6942 -0.3029 -0.0000 -5.8784
4 F :px 0.1966 -0.0130 -0.0000 -1.0779
5 F :dxz -0.1426 0.0285 0.0000 0.0067
6 F :dxz -0.0557 -0.1574 -0.0000 -0.1699
7 F :dxz 0.4317 0.0205 -0.0000 -0.0079
8 F :fxxx 0.0196 0.0136 0.0001 0.0570
9 F :fxyy 0.0196 0.0136 -0.0004 0.0570
10 F :fxzz 0.0161 -0.0100 0.0000 0.0073
11 F :fxxx 0.2556 0.0336 -0.0007 0.5681
12 F :fxyy 0.2556 0.0336 0.0022 0.5681
13 F :fxzz 0.2775 0.0165 0.0000 0.5908
14 F :g500 -0.0897 0.1799 -0.1443 0.0166
15 F :g500 -0.0897 0.1799 0.4330 0.0166
16 F :g500 -0.0934 -0.2001 0.0000 0.0263
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6975 -0.3495 -0.1181 -0.7025 -0.0461 0.0000 0.5722
2 F :py -0.0053 0.4923 -0.1703 -1.6151 -0.2092 -0.0000 -1.2538
3 F :py -0.0008 -2.3423 0.7441 6.9902 1.0228 0.0000 6.8395
4 F :py -0.0129 1.1068 -0.1404 -0.6860 -0.1160 -0.0000 -0.6734
5 F :dyz -0.0008 -0.0001 -0.0078 0.0009 -0.0052 -0.0000 -0.0397
6 F :dyz -0.0022 -0.0005 -0.0507 0.0123 0.0104 0.0000 -0.0102
7 F :dyz -0.0071 0.0170 -0.6475 0.1245 -0.0954 0.0000 0.1424
8 F :fxxy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 -0.0415 -0.0723
9 F :fyyy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 0.0138 -0.0723
10 F :fyzz 0.0007 0.0115 -0.0028 -0.0330 0.0368 -0.0000 -0.0700
11 F :fxxy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 0.4515 -1.0213
12 F :fyyy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 -0.1505 -1.0213
13 F :fyzz 0.0025 0.2442 -0.0727 -0.7489 -0.5637 -0.0000 -1.0231
14 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 -0.0014 -0.0262
15 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 0.0005 -0.0262
16 F :g500 -0.0001 -0.0008 0.0119 -0.0022 0.0056 -0.0000 -0.0236
Orbital 8 9 10 11
1 F :py -0.1669 0.1747 0.0000 5.3310
2 F :py 0.3066 -0.0912 -0.0000 -2.5380
3 F :py -1.6942 -0.3029 -0.0000 -5.8784
4 F :py 0.1966 -0.0130 -0.0000 -1.0779
5 F :dyz -0.1426 0.0285 0.0000 0.0067
6 F :dyz -0.0557 -0.1574 -0.0000 -0.1699
7 F :dyz 0.4317 0.0205 -0.0000 -0.0079
8 F :fxxy 0.0196 0.0136 -0.0004 0.0570
9 F :fyyy 0.0196 0.0136 0.0001 0.0570
10 F :fyzz 0.0161 -0.0100 0.0000 0.0073
11 F :fxxy 0.2556 0.0336 0.0022 0.5681
12 F :fyyy 0.2556 0.0336 -0.0007 0.5681
13 F :fyzz 0.2775 0.0165 0.0000 0.5908
14 F :g500 -0.0897 0.1799 0.4330 0.0166
15 F :g500 -0.0897 0.1799 -0.1443 0.0166
16 F :g500 -0.0934 -0.2001 0.0000 0.0263
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0067 -0.0094 -0.1484 -0.0002 -0.0000 -0.1792 0.0358
2 F :dxy 0.0575 -0.0087 -0.0406 0.0287 0.0000 3.9691 -0.6356
3 F :dxy 0.7242 -0.0159 0.4786 -0.0121 -0.0000 0.1054 -0.0345
4 F :fxyz 0.0023 0.0704 -0.0033 0.0117 0.0000 0.1199 0.8024
5 F :fxyz -0.0176 -0.7222 0.0689 0.0107 -0.0000 -0.0430 -0.3327
6 F :g500 -0.0157 -0.0067 -0.0963 -0.0800 -0.2041 -0.5013 0.0829
7 F :g500 -0.0157 -0.0067 -0.0963 -0.0800 0.2041 -0.5013 0.0829
8 F :g500 -0.0141 -0.0008 -0.0972 0.4595 -0.0000 -0.5085 0.0723
Orbital 8
1 F :dxy -3.7859
2 F :dxy 15.3311
3 F :dxy -0.4362
6 F :g500 -1.6356
7 F :g500 -1.6356
8 F :g500 -1.6345
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0043 0.0017 0.0486 0.0835 0.0000 0.1387
2 F :s 0.0039 0.7061 -0.1469 0.0227 0.1304 0.0000 0.8312
3 F :s -0.0001 0.0104 -0.0189 -0.4870 -0.9724 0.0000 -1.3841
4 F :s -0.0015 -0.0026 0.0168 0.1522 -0.7943 -0.0000 1.7693
5 F :s -0.0016 -0.0038 -0.1130 1.2520 6.5544 -0.0000 1.3902
6 F :pz -0.0034 0.0604 0.7045 -0.3293 0.1401 -0.0000 0.5170
7 F :pz 0.0019 -0.0006 0.0307 0.3989 -0.4247 -0.0000 1.0476
8 F :pz 0.0018 -0.0062 -0.1495 -1.8950 1.8528 0.0000 -4.6241
9 F :pz 0.0007 -0.0065 0.2497 1.2648 -2.3502 0.0000 0.8505
10 F :dxx -0.0006 0.0021 -0.0014 -0.0185 -0.0293 -0.0032 -0.0459
11 F :dyy -0.0006 0.0021 -0.0014 -0.0185 -0.0293 0.0032 -0.0459
12 F :dzz -0.0001 0.0006 -0.0003 -0.0165 -0.0359 0.0000 -0.0424
13 F :dxx 0.0013 -0.0012 -0.0014 -0.0310 -0.0718 -0.0347 -0.0849
14 F :dyy 0.0013 -0.0012 -0.0014 -0.0310 -0.0718 0.0347 -0.0849
15 F :dzz -0.0008 0.0006 -0.0011 -0.0406 -0.0613 -0.0000 -0.1357
16 F :dxx 0.0001 0.0044 -0.0078 -0.2813 -0.8296 -0.3823 -0.6089
17 F :dyy 0.0001 0.0044 -0.0078 -0.2813 -0.8296 0.3823 -0.6089
18 F :dzz 0.0002 0.0007 -0.0005 -0.3292 -0.8003 -0.0000 -0.9602
19 F :fxxz -0.0001 -0.0000 0.0011 0.0100 -0.0068 0.0012 0.0228
20 F :fyyz -0.0001 -0.0000 0.0011 0.0100 -0.0068 -0.0012 0.0228
21 F :fzzz -0.0001 0.0001 0.0016 0.0093 -0.0072 -0.0000 0.0229
22 F :fxxz -0.0001 0.0003 0.0174 0.1953 -0.1897 -0.0075 0.5018
23 F :fyyz -0.0001 0.0003 0.0174 0.1953 -0.1897 0.0075 0.5018
24 F :fzzz -0.0001 0.0007 0.0177 0.1945 -0.1823 -0.0000 0.4968
25 F :g500 -0.0002 0.0004 -0.0004 -0.0067 -0.0096 0.0079 -0.0191
26 F :g500 -0.0003 0.0009 -0.0008 -0.0133 -0.0192 -0.0000 -0.0382
27 F :g500 -0.0001 0.0006 -0.0004 -0.0110 -0.0219 0.0078 -0.0278
28 F :g500 -0.0002 0.0004 -0.0004 -0.0067 -0.0096 -0.0079 -0.0191
29 F :g500 -0.0001 0.0006 -0.0004 -0.0110 -0.0219 -0.0078 -0.0278
30 F :g500 0.0000 0.0001 0.0001 -0.0041 -0.0139 0.0000 -0.0089
Orbital 8 9 10 11 12
1 F :s 0.1856 0.0708 0.0000 0.2848 0.0000
2 F :s 1.0510 0.4178 0.0000 0.5763 0.0000
3 F :s -2.0468 -0.9915 0.0000 -4.0787 0.0000
4 F :s 0.8445 1.6048 -0.0000 6.5593 -0.0000
5 F :s 7.2462 0.3816 -0.0000 2.2825 -0.0000
6 F :pz -0.1660 -0.2629 -0.0000 -0.3383 -0.0000
7 F :pz -0.6489 -2.2400 0.0000 0.7909 0.0000
8 F :pz 2.7027 8.6463 0.0000 -4.4627 0.0000
9 F :pz -1.8886 -0.1488 0.0000 0.4408 0.0000
10 F :dxx -0.0614 -0.0269 -0.0121 -0.1363 -0.0770
11 F :dyy -0.0614 -0.0269 0.0121 -0.1363 0.0770
12 F :dzz -0.0648 -0.0187 0.0000 -0.0934 -0.0000
13 F :dxx -0.1802 -0.0460 -0.0055 -0.3009 -0.0120
14 F :dyy -0.1802 -0.0460 0.0055 -0.3009 0.0120
15 F :dzz -0.0802 -0.1290 0.0000 -0.3236 0.0000
16 F :dxx -1.6208 -0.2107 0.0214 -1.0444 0.2724
17 F :dyy -1.6208 -0.2107 -0.0214 -1.0444 -0.2724
18 F :dzz -1.0304 -1.3286 0.0000 -1.1612 0.0000
19 F :fxxz -0.0090 -0.0251 -0.0304 0.0475 0.0053
20 F :fyyz -0.0090 -0.0251 0.0304 0.0475 -0.0053
21 F :fzzz -0.0111 -0.0252 0.0000 0.0491 -0.0000
22 F :fxxz -0.2910 -0.8960 0.3688 0.6894 -0.0758
23 F :fyyz -0.2910 -0.8960 -0.3688 0.6894 0.0758
24 F :fzzz -0.2695 -0.9330 -0.0000 0.6435 0.0000
25 F :g500 -0.0177 -0.0166 -0.0085 -0.0533 -0.0491
26 F :g500 -0.0354 -0.0332 0.0000 -0.1065 0.0000
27 F :g500 -0.0489 -0.0067 -0.0065 -0.0786 -0.0521
28 F :g500 -0.0177 -0.0166 0.0085 -0.0533 0.0491
29 F :g500 -0.0489 -0.0067 0.0065 -0.0786 0.0521
30 F :g500 -0.0326 0.0026 0.0000 -0.0253 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7385 -0.3076 -0.1797 -0.6573 -0.0000 -0.2924 0.5636
2 F :px -0.0029 0.5677 -0.5666 -1.7108 0.0000 0.4261 -1.4435
3 F :px -0.0071 -2.6342 2.4486 7.2325 0.0000 -2.3804 7.3043
4 F :px 0.0010 1.5476 -0.6669 -0.8530 -0.0000 0.2615 -0.8882
5 F :dxz -0.0001 0.0018 0.0038 0.0001 0.0000 -0.0856 -0.0555
6 F :dxz -0.0006 0.0027 0.0923 -0.0269 0.0000 0.0025 -0.0052
7 F :dxz 0.0020 0.0038 0.8645 -0.2703 -0.0000 0.2008 0.1336
8 F :fxxx 0.0001 0.0126 -0.0095 -0.0306 0.0136 0.0332 -0.0655
9 F :fxyy 0.0001 0.0126 -0.0095 -0.0306 -0.0407 0.0332 -0.0655
10 F :fxzz 0.0008 0.0119 -0.0134 -0.0296 -0.0000 0.0032 -0.0770
11 F :fxxx 0.0002 0.2720 -0.2649 -0.7751 -0.1510 0.2884 -1.0906
12 F :fxyy 0.0002 0.2720 -0.2649 -0.7751 0.4530 0.2884 -1.0906
13 F :fxzz 0.0011 0.2728 -0.2330 -0.7977 0.0000 0.7163 -0.9203
14 F :g500 0.0000 0.0002 -0.0176 0.0066 0.0000 -0.0578 -0.0339
15 F :g500 0.0000 0.0002 -0.0176 0.0066 -0.0000 -0.0578 -0.0339
16 F :g500 0.0001 0.0008 -0.0173 0.0054 0.0000 -0.0510 -0.0340
Orbital 8 9 10 11
1 F :px 0.0479 0.0000 0.1013 5.2958
2 F :px -0.3526 -0.0000 0.0142 -2.4367
3 F :px 1.5626 -0.0000 -0.4777 -6.0618
4 F :px 0.0486 -0.0000 0.0054 -1.0090
5 F :dxz 0.1404 0.0000 0.0157 -0.0139
6 F :dxz -0.0227 -0.0000 -0.2486 0.1843
7 F :dxz -0.7822 -0.0000 0.0892 0.0145
8 F :fxxx -0.0060 0.0011 0.0199 0.0448
9 F :fxyy -0.0060 -0.0033 0.0199 0.0448
10 F :fxzz -0.0296 0.0000 -0.0427 0.0297
11 F :fxxx -0.3013 -0.0003 0.0612 0.5939
12 F :fxyy -0.3013 0.0008 0.0612 0.5939
13 F :fxzz 0.1545 0.0000 0.0312 0.5922
14 F :g500 0.0831 -0.1444 -0.1393 -0.0210
15 F :g500 0.0831 0.4331 -0.1393 -0.0210
16 F :g500 0.0999 -0.0000 0.2414 -0.0245
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7385 -0.3076 -0.1797 -0.6573 -0.0000 -0.2924 0.5636
2 F :py -0.0029 0.5677 -0.5666 -1.7108 0.0000 0.4261 -1.4435
3 F :py -0.0071 -2.6342 2.4486 7.2325 0.0000 -2.3804 7.3043
4 F :py 0.0010 1.5476 -0.6669 -0.8530 -0.0000 0.2615 -0.8882
5 F :dyz -0.0001 0.0018 0.0038 0.0001 0.0000 -0.0856 -0.0555
6 F :dyz -0.0006 0.0027 0.0923 -0.0269 0.0000 0.0025 -0.0052
7 F :dyz 0.0020 0.0038 0.8645 -0.2703 -0.0000 0.2008 0.1336
8 F :fxxy 0.0001 0.0126 -0.0095 -0.0306 -0.0407 0.0332 -0.0655
9 F :fyyy 0.0001 0.0126 -0.0095 -0.0306 0.0136 0.0332 -0.0655
10 F :fyzz 0.0008 0.0119 -0.0134 -0.0296 -0.0000 0.0032 -0.0770
11 F :fxxy 0.0002 0.2720 -0.2649 -0.7751 0.4530 0.2884 -1.0906
12 F :fyyy 0.0002 0.2720 -0.2649 -0.7751 -0.1510 0.2884 -1.0906
13 F :fyzz 0.0011 0.2728 -0.2330 -0.7977 -0.0000 0.7163 -0.9203
14 F :g500 0.0000 0.0002 -0.0176 0.0066 -0.0000 -0.0578 -0.0339
15 F :g500 0.0000 0.0002 -0.0176 0.0066 0.0000 -0.0578 -0.0339
16 F :g500 0.0001 0.0008 -0.0173 0.0054 0.0000 -0.0510 -0.0340
Orbital 8 9 10 11
1 F :py 0.0479 0.0000 0.1013 5.2958
2 F :py -0.3526 -0.0000 0.0142 -2.4367
3 F :py 1.5626 -0.0000 -0.4777 -6.0618
4 F :py 0.0486 -0.0000 0.0054 -1.0090
5 F :dyz 0.1404 0.0000 0.0157 -0.0139
6 F :dyz -0.0227 -0.0000 -0.2486 0.1843
7 F :dyz -0.7822 -0.0000 0.0892 0.0145
8 F :fxxy -0.0060 -0.0033 0.0199 0.0448
9 F :fyyy -0.0060 0.0011 0.0199 0.0448
10 F :fyzz -0.0296 -0.0000 -0.0427 0.0297
11 F :fxxy -0.3013 0.0008 0.0612 0.5939
12 F :fyyy -0.3013 -0.0003 0.0612 0.5939
13 F :fyzz 0.1545 0.0000 0.0312 0.5922
14 F :g500 0.0831 0.4331 -0.1393 -0.0210
15 F :g500 0.0831 -0.1444 -0.1393 -0.0210
16 F :g500 0.0999 0.0000 0.2414 -0.0245
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0065 -0.0242 -0.1541 -0.0038 -0.0000 -0.1874 0.0490
2 F :dxy 0.0693 -0.0111 -0.0239 -0.0365 0.0000 3.9744 -0.8378
3 F :dxy 0.7645 0.0428 0.5449 0.0177 -0.0000 0.1236 -0.0497
4 F :fxyz -0.0024 -0.0608 0.0107 -0.0228 -0.0000 -0.1583 -0.8057
5 F :fxyz 0.0150 0.7376 -0.1517 -0.0059 0.0000 0.0631 0.3717
6 F :g500 -0.0157 -0.0169 -0.0981 -0.0742 -0.2041 -0.5044 0.1101
7 F :g500 -0.0157 -0.0169 -0.0981 -0.0742 0.2041 -0.5044 0.1101
8 F :g500 -0.0156 -0.0129 -0.1042 0.4660 -0.0000 -0.4999 0.0895
Orbital 8
1 F :dxy -3.7914
2 F :dxy 15.3433
3 F :dxy -0.4659
5 F :fxyz 0.0112
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6367
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Thu Jan 23 17:44:52 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.3912754163332011
Iter. 1: Coupled cluster CC2 energy : -199.3912296237728015
Iter. 2: Coupled cluster CC2 energy : -199.4024192705694247
Iter. 3: Coupled cluster CC2 energy : -199.4055307968376383
Iter. 4: Coupled cluster CC2 energy : -199.4054438869473245
Iter. 5: Coupled cluster CC2 energy : -199.4054199101469464
Iter. 6: Coupled cluster CC2 energy : -199.4054363526689713
Iter. 7: Coupled cluster CC2 energy : -199.4054367513439558
Iter. 8: Coupled cluster CC2 energy : -199.4054365540204969
Iter. 9: Coupled cluster CC2 energy : -199.4054365345035364
Iter. 10: Coupled cluster CC2 energy : -199.4054365413009293
CC2 energy converged to within 0.10D-07 is -199.405436541301
Final 2-norm of the CC vector function: 6.27605828D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7184163839
Total MP2 energy: -199.3912754163
Total CC2 energy: -199.4054365413
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8341494347 22.6983607574
2 0.8440016016 22.9664518551
3 0.8644106165 23.5218094016
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.571287106553200
@@ 1 2 -198.561434939694664
@@ 1 3 -198.541025924770452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0835 %
Double Excitation Contribution : 8.9165 %
||T1||/||T2|| : 3.1961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.670544 |
| 3 3 | 1 1 | 97 | | 0.670613 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.163537 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.163562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6739 %
Double Excitation Contribution : 10.3261 %
||T1||/||T2|| : 2.9469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.394083 |
| 2 2 | 1 1 | 82 | | -0.535276 |
| 3 3 | 1 1 | 97 | | -0.535257 |
| 6 6 | 1 1 | 168 | | 0.257182 |
| 7 7 | 1 1 | 183 | | 0.257176 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.082980 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.082977 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.156854 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.156851 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.065584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189393
Printed all double excitations greater than 0.064269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5419 %
Double Excitation Contribution : 5.4581 %
||T1||/||T2|| : 4.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.857286 |
| 6 6 | 1 1 | 168 | | -0.202781 |
| 7 7 | 1 1 | 183 | | -0.202776 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | 0.055306 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.081521 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.054361 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.054360 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.062432 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.062433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046725
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7954542219 21.6454104537
2 0.8215314476 22.3550078621
3 0.8278198969 22.5261252724
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.609982319395044
@@ 1 2 -198.583905093668079
@@ 1 3 -198.577616644357590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6057 %
Double Excitation Contribution (+/-): 0.9864 % / 1.4079 %
||T1||/||T2|| : 6.3848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.637130 |
| 3 3 | 1 1 | 97 | | 0.637130 |
| 5 5 | 1 2 | 140 | | 0.250863 |
| 6 6 | 1 1 | 168 | | 0.202233 |
| 7 7 | 1 1 | 183 | | 0.202233 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.055148 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.055148 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.068373 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.068373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6300 %
Double Excitation Contribution (+/-): 1.3505 % / 2.0194 %
||T1||/||T2|| : 5.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.690200 |
| 3 3 | 1 1 | 97 | | 0.690200 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.070737 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.070737 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.077771 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.077771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4475 %
Double Excitation Contribution (+/-): 0.3906 % / 1.1619 %
||T1||/||T2|| : 7.9632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.616555 |
| 5 5 | 1 2 | 140 | | -0.732210 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.051864 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.033233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024920
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0977691811 2.6604347496
2 0.7315083500 19.9053547637
3 0.7507166405 20.4280389387
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.307667360245318
@@ 2 2 -198.673928191337495
@@ 2 3 -198.654719900754003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3680 %
Double Excitation Contribution : 6.6320 %
||T1||/||T2|| : 3.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.959190 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.198318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193254
Printed all double excitations greater than 0.051505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0370 %
Double Excitation Contribution : 11.9630 %
||T1||/||T2|| : 2.7128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.735507 |
| 5 6 | 2 1 | 112 | | 0.572776 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.167470 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.224284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.187656
Printed all double excitations greater than 0.069175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3470 %
Double Excitation Contribution : 5.6530 %
||T1||/||T2|| : 4.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.603449 |
| 5 6 | 2 1 | 112 | | 0.755095 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.111496 |
| 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.052649 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.075029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194265
Printed all double excitations greater than 0.047552
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0605759186 1.6483545946
2 0.7194105524 19.5761569453
3 0.7329889208 19.9456431442
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.344860622712446
@@ 2 2 -198.686025988927724
@@ 2 3 -198.672447620550287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.3385 % / 1.3660 %
||T1||/||T2|| : 7.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.982049 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.028441 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.083155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9363 %
Double Excitation Contribution (+/-): 1.2143 % / 1.8494 %
||T1||/||T2|| : 5.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.950126 |
| 5 6 | 2 1 | 112 | | -0.214511 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.091870 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.099864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8284 %
Double Excitation Contribution (+/-): 1.6726 % / 2.4990 %
||T1||/||T2|| : 4.7929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.955679 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.052663 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.097484 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.101975 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.062215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040849
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0977691811 2.6604347496
2 0.7315083500 19.9053547637
3 0.7507166405 20.4280389387
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.307667360245290
@@ 3 2 -198.673928191337495
@@ 3 3 -198.654719900754003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3680 %
Double Excitation Contribution : 6.6320 %
||T1||/||T2|| : 3.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.959190 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.198318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193254
Printed all double excitations greater than 0.051505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0370 %
Double Excitation Contribution : 11.9630 %
||T1||/||T2|| : 2.7128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.735507 |
| 5 7 | 2 1 | 120 | | 0.572776 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.167470 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.224284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.187656
Printed all double excitations greater than 0.069175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3470 %
Double Excitation Contribution : 5.6530 %
||T1||/||T2|| : 4.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.603449 |
| 5 7 | 2 1 | 120 | | 0.755095 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.111496 |
| 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.052649 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.075029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194265
Printed all double excitations greater than 0.047552
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0605759186 1.6483545946
2 0.7194105524 19.5761569453
3 0.7329889208 19.9456431442
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.344860622712389
@@ 3 2 -198.686025988927724
@@ 3 3 -198.672447620550258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.3385 % / 1.3660 %
||T1||/||T2|| : 7.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.982049 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.083155 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.028441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9363 %
Double Excitation Contribution (+/-): 1.2143 % / 1.8494 %
||T1||/||T2|| : 5.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.950126 |
| 5 7 | 2 1 | 120 | | -0.214511 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.091870 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.099864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8284 %
Double Excitation Contribution (+/-): 1.6726 % / 2.4990 %
||T1||/||T2|| : 4.7929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.955679 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.052663 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.097484 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.101975 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.062215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040849
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8341495324 22.6983634142
2 0.8353128984 22.7300202143
3 0.8966598524 24.3993557490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.571287008919910
@@ 4 2 -198.570123642887864
@@ 4 3 -198.508776688912377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5228 %
Double Excitation Contribution : 9.4772 %
||T1||/||T2|| : 3.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.668511 |
| 3 2 | 1 1 | 25 | | 0.668511 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.163046 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.163046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.190287
Printed all double excitations greater than 0.061570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8167 %
Double Excitation Contribution : 9.1833 %
||T1||/||T2|| : 3.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.670519 |
| 3 2 | 1 1 | 25 | | 0.670519 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.162516 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.162516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.190596
Printed all double excitations greater than 0.060608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8437 %
Double Excitation Contribution : 7.1563 %
||T1||/||T2|| : 3.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.671723 |
| 7 6 | 1 1 | 71 | | -0.671723 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.132728 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.132728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.192711
Printed all double excitations greater than 0.053503
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8215314476 22.3550078621
2 0.8351526485 22.7256595934
3 0.8976267675 24.4256668464
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.583905093668506
@@ 4 2 -198.570283892758852
@@ 4 3 -198.507809773845480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6300 %
Double Excitation Contribution (+/-): 1.3505 % / 2.0194 %
||T1||/||T2|| : 5.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.690200 |
| 3 2 | 1 1 | 25 | | 0.690200 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.070737 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.070737 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.077771 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.077771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9109 %
Double Excitation Contribution (+/-): 1.6518 % / 2.4373 %
||T1||/||T2|| : 4.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.689157 |
| 3 2 | 1 1 | 25 | | 0.689157 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.076197 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.076197 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.083465 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.083465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9251 %
Double Excitation Contribution (+/-): 1.2052 % / 1.8697 %
||T1||/||T2|| : 5.6143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.688326 |
| 7 6 | 1 1 | 71 | | -0.688326 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.063030 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.068533 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.063030 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.068533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035071
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.169
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4685601646 12.7501706631
2 0.7734150525 21.0456941474
3 0.8214519017 22.3528433080
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.936876376748387
@@ 5 2 -198.632021488797847
@@ 5 3 -198.583984639569564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4531 %
Double Excitation Contribution : 3.5469 %
||T1||/||T2|| : 5.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.228700 |
| 3 7 | 1 1 | 184 | | 0.228700 |
| 5 1 | 1 3 | 57 | | 0.908020 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.038099 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.067380 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.052739 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.040508 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.040509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2491 %
Double Excitation Contribution : 7.7509 %
||T1||/||T2|| : 3.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.677810 |
| 3 7 | 1 1 | 184 | | -0.677810 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.140409 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.140409 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.073937 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.073937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.192093
Printed all double excitations greater than 0.055681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5172 %
Double Excitation Contribution : 9.4828 %
||T1||/||T2|| : 3.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.587779 |
| 3 7 | 1 1 | 184 | | 0.587781 |
| 5 1 | 1 3 | 57 | | -0.222004 |
| 5 1 | 2 3 | 58 | | -0.302411 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.149157 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.149156 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.068899 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.068900 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068852 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190281
Printed all double excitations greater than 0.061588
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.169
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1254379091 3.4133391394
2 0.7419098600 20.1883942485
3 0.7616615938 20.7258662673
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.279998632184970
@@ 5 2 -198.663526681340613
@@ 5 3 -198.643774947485070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5144 %
Double Excitation Contribution (+/-): 0.1199 % / 0.3657 %
||T1||/||T2|| : 14.3151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.984905 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.016160 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.014584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4007 %
Double Excitation Contribution (+/-): 1.1400 % / 1.4594 %
||T1||/||T2|| : 6.1214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.684209 |
| 3 7 | 1 1 | 184 | | 0.684229 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.066552 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.066554 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.059437 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.059440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9897 %
Double Excitation Contribution (+/-): 1.2029 % / 1.8074 %
||T1||/||T2|| : 5.6762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.693383 |
| 3 7 | 1 1 | 184 | | -0.693418 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.069527 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | -0.069531 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.063998 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | 0.064000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034700
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657133867 4.5092906337
2 0.6719515271 18.2847311748
3 0.8050949644 21.9077484021
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.239723154620151
@@ 6 2 -198.733485014185874
@@ 6 3 -198.600341576888582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8718 %
Double Excitation Contribution : 8.1282 %
||T1||/||T2|| : 3.3620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.951939 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.227346 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.057576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191700
Printed all double excitations greater than 0.057020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8861 %
Double Excitation Contribution : 8.1139 %
||T1||/||T2|| : 3.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.951022 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.196988 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.071337 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.063534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191714
Printed all double excitations greater than 0.056970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4885 %
Double Excitation Contribution : 9.5115 %
||T1||/||T2|| : 3.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 47 | | 0.942767 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | -0.067620 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.216627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190251
Printed all double excitations greater than 0.061682
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.***
3 8.83580532D-01 1.17793974D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.13839099
2 0.66052391
3 0.88358053
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01177940
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382780526 3.7627372160
2 0.6602622278 17.9666491590
3 0.7962621811 21.6673961412
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.267158488742496
@@ 6 2 -198.745174313537746
@@ 6 3 -198.609174360222283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0772 %
Double Excitation Contribution (+/-): 0.3224 % / 1.6004 %
||T1||/||T2|| : 7.1420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.981543 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.094004 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.027733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8517 %
Double Excitation Contribution (+/-): 1.2629 % / 1.8854 %
||T1||/||T2|| : 5.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.974434 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.096896 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.089412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9469 %
Double Excitation Contribution (+/-): 1.6037 % / 2.4495 %
||T1||/||T2|| : 4.8654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 47 | | 0.970160 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | -0.041541 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.104337 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.110432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040265
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657133867 4.5092906337
2 0.6719515271 18.2847311748
3 0.8050949644 21.9077484021
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.239723154620151
@@ 7 2 -198.733485014185845
@@ 7 3 -198.600341576888582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8718 %
Double Excitation Contribution : 8.1282 %
||T1||/||T2|| : 3.3620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.951939 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.227346 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.057576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191700
Printed all double excitations greater than 0.057020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8861 %
Double Excitation Contribution : 8.1139 %
||T1||/||T2|| : 3.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.951022 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.196988 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.071337 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.063534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191714
Printed all double excitations greater than 0.056970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4885 %
Double Excitation Contribution : 9.5115 %
||T1||/||T2|| : 3.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 55 | | 0.942767 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | -0.067620 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.216627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.190251
Printed all double excitations greater than 0.061682
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.***
3 8.83580532D-01 1.17793974D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.13839099
2 0.66052391
3 0.88358053
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01177940
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382780511 3.7627371766
2 0.6602622232 17.9666490352
3 0.7962621972 21.6673965811
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.267158490188564
@@ 7 2 -198.745174318087066
@@ 7 3 -198.609174344057294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0772 %
Double Excitation Contribution (+/-): 0.3224 % / 1.6004 %
||T1||/||T2|| : 7.1420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.981543 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.094004 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.027733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8517 %
Double Excitation Contribution (+/-): 1.2629 % / 1.8854 %
||T1||/||T2|| : 5.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.974434 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.096896 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.089412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9469 %
Double Excitation Contribution (+/-): 1.6037 % / 2.4495 %
||T1||/||T2|| : 4.8654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 55 | | 0.970160 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | -0.041541 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.104337 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.110432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040265
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7734151152 21.0456958536
2 0.7747569266 21.0822083996
3 0.9561195882 26.0173374644
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.632021426096571
@@ 8 2 -198.630679614679195
@@ 8 3 -198.449316953128033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2491 %
Double Excitation Contribution : 7.7509 %
||T1||/||T2|| : 3.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.677935 |
| 3 6 | 1 1 | 71 | | 0.677684 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.140381 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.140435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.192093
Printed all double excitations greater than 0.055681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4103 %
Double Excitation Contribution : 7.5897 %
||T1||/||T2|| : 3.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.678279 |
| 3 6 | 1 1 | 71 | | -0.678270 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.140485 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.140486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1832 %
Double Excitation Contribution : 8.8168 %
||T1||/||T2|| : 3.2159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | -0.672096 |
| 7 2 | 1 1 | 25 | | -0.672705 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.156707 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.156559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059386
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7616625126 20.7258912687
2 0.7748706703 21.0853035231
3 0.9465935196 25.7581199523
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.643774028698999
@@ 8 2 -198.630565870982821
@@ 8 3 -198.458843021707878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9898 %
Double Excitation Contribution (+/-): 1.2029 % / 1.8074 %
||T1||/||T2|| : 5.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.693410 |
| 3 6 | 1 1 | 71 | | 0.693391 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.069527 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.069530 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.063997 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.063999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6926 %
Double Excitation Contribution (+/-): 1.3175 % / 1.9899 %
||T1||/||T2|| : 5.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.693849 |
| 3 6 | 1 1 | 71 | | -0.693815 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.071844 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.071848 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.066202 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.066205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0564 %
Double Excitation Contribution (+/-): 1.6100 % / 2.3337 %
||T1||/||T2|| : 4.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.691203 |
| 7 2 | 1 1 | 25 | | 0.691318 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.073901 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.081100 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.073886 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.081084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4054365413009293
Iter. 1: Coupled cluster CCSD energy : -199.3699527573777459
Iter. 2: Coupled cluster CCSD energy : -199.3818945242948359
Iter. 3: Coupled cluster CCSD energy : -199.3894299207680660
Iter. 4: Coupled cluster CCSD energy : -199.3901132230852511
Iter. 5: Coupled cluster CCSD energy : -199.3902771399061749
Iter. 6: Coupled cluster CCSD energy : -199.3903057480937946
Iter. 7: Coupled cluster CCSD energy : -199.3902908325522674
Iter. 8: Coupled cluster CCSD energy : -199.3902763340845183
Iter. 9: Coupled cluster CCSD energy : -199.3902722539928334
Iter. 10: Coupled cluster CCSD energy : -199.3902715734847391
Iter. 11: Coupled cluster CCSD energy : -199.3902706943353564
Iter. 12: Coupled cluster CCSD energy : -199.3902708785464881
Iter. 13: Coupled cluster CCSD energy : -199.3902708334179295
Iter. 14: Coupled cluster CCSD energy : -199.3902708469518643
Iter. 15: Coupled cluster CCSD energy : -199.3902708465999467
CCSD energy converged to within 0.10D-07 is -199.390270846600
Final 2-norm of the CC vector function: 1.74857921D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7184163839
Total RSTAR energy: -199.4054365413
Total CCSD energy: -199.3902708466
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3326771527 9.0526058213
2 0.3359383065 9.1413463295
3 0.6975711910 18.9818776908
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.057593693850379
@@ 1 2 -199.054332540081617
@@ 1 3 -198.692699655648994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1325 %
Double Excitation Contribution : 99.8675 %
||T1||/||T2|| : 0.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.016374 |
| 3 3 | 1 1 | 97 | | -0.016374 |
| 6 6 | 1 1 | 168 | | -0.017303 |
| 7 7 | 1 1 | 183 | | 0.017303 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.559727 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.559727 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.399142 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.399142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.007280
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1853 %
Double Excitation Contribution : 99.8147 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.016560 |
| 3 3 | 1 1 | 97 | | 0.016560 |
| 5 5 | 1 2 | 140 | | 0.021654 |
| 6 6 | 1 1 | 168 | | -0.017695 |
| 7 7 | 1 1 | 183 | | -0.017695 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.553136 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.553136 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.407631 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.407631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.008609
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9733 %
Double Excitation Contribution : 78.0267 %
||T1||/||T2|| : 0.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.159770 |
| 1 1 | 4 3 | 58 | | -0.115983 |
| 5 5 | 1 2 | 140 | | -0.402739 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.805325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.093751
Printed all double excitations greater than 0.176665
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8026915536 21.8423482681
2 0.8185271689 22.2732572783
3 0.8428507901 22.9351366815
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.587579292962971
@@ 1 2 -198.571743677735725
@@ 1 3 -198.547420056482736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0261 %
Double Excitation Contribution (+/-): 0.3345 % / 1.6394 %
||T1||/||T2|| : 7.0471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.500290 |
| 3 3 | 1 1 | 97 | | 0.500290 |
| 5 5 | 1 2 | 140 | | 0.531951 |
| 6 6 | 1 1 | 168 | | 0.287471 |
| 7 7 | 1 1 | 183 | | 0.287471 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.028134 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.028134 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.051736 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.050970 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.050970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9591 %
Double Excitation Contribution (+/-): 0.3397 % / 1.7013 %
||T1||/||T2|| : 6.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.612035 |
| 2 2 | 1 1 | 82 | | 0.309042 |
| 3 3 | 1 1 | 97 | | 0.309042 |
| 5 5 | 1 2 | 140 | | -0.574746 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.068907 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.049487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0487 %
Double Excitation Contribution (+/-): 0.3581 % / 1.5932 %
||T1||/||T2|| : 7.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.636841 |
| 3 3 | 1 1 | 97 | | 0.636841 |
| 6 6 | 1 1 | 168 | | -0.284331 |
| 7 7 | 1 1 | 183 | | 0.284331 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.031093 |
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.032480 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.031093 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.032480 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.059248 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.059248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027938
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0894068447 2.4328840010
2 0.7011232012 19.0785328062
3 0.7658915677 20.8409697126
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.300864001940283
@@ 2 2 -198.689147645405228
@@ 2 3 -198.624379278873221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0348 %
Double Excitation Contribution : 10.9652 %
||T1||/||T2|| : 2.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.936012 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.290263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.188717
Printed all double excitations greater than 0.066227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0541 %
Double Excitation Contribution : 88.9459 %
||T1||/||T2|| : 0.3525
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 | 47 | | -0.127427 |
| 5 6 | 1 1 | 111 | | 0.266703 |
| 5 6 | 2 1 | 112 | | -0.113544 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.898520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.066496
Printed all double excitations greater than 0.188622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5550 %
Double Excitation Contribution : 5.4450 %
||T1||/||T2|| : 4.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.704336 |
| 5 6 | 2 1 | 112 | | 0.664104 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.065051 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.095357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194479
Printed all double excitations greater than 0.046669
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0557736862 1.5176792038
2 0.6357773721 17.3003823447
3 0.7336878058 19.9646607743
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.334497160405959
@@ 2 2 -198.754493474480768
@@ 2 3 -198.656583040782550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7070 %
Double Excitation Contribution (+/-): 0.1746 % / 2.1184 %
||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 | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.978102 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.118695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4589 %
Double Excitation Contribution (+/-): 3.2039 % / 74.3372 %
||T1||/||T2|| : 0.5382
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 | 47 | | -0.220749 |
| 1 2 | 4 1 | 49 | | -0.115090 |
| 5 6 | 1 1 | 111 | | 0.361773 |
| 5 6 | 2 1 | 112 | | -0.103908 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.824555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.094782
Printed all double excitations greater than 0.176115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9479 %
Double Excitation Contribution (+/-): 0.3395 % / 1.7126 %
||T1||/||T2|| : 6.9087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.743316 |
| 5 6 | 2 1 | 112 | | -0.640113 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.029563 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.048079 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.039882 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.035408 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.051513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028651
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0894068447 2.4328840010
2 0.7011232012 19.0785328062
3 0.7658915677 20.8409697126
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.300864001940255
@@ 3 2 -198.689147645405200
@@ 3 3 -198.624379278873192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0348 %
Double Excitation Contribution : 10.9652 %
||T1||/||T2|| : 2.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.936012 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.290263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.188717
Printed all double excitations greater than 0.066227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0541 %
Double Excitation Contribution : 88.9459 %
||T1||/||T2|| : 0.3525
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 | 55 | | -0.127427 |
| 5 7 | 1 1 | 119 | | 0.266703 |
| 5 7 | 2 1 | 120 | | -0.113544 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.898520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.066496
Printed all double excitations greater than 0.188622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5550 %
Double Excitation Contribution : 5.4450 %
||T1||/||T2|| : 4.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.704336 |
| 5 7 | 2 1 | 120 | | 0.664104 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.065051 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.095357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194479
Printed all double excitations greater than 0.046669
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0557736862 1.5176792038
2 0.6357773721 17.3003823447
3 0.7336878058 19.9646607743
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.334497160405931
@@ 3 2 -198.754493474480768
@@ 3 3 -198.656583040782550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7070 %
Double Excitation Contribution (+/-): 0.1746 % / 2.1184 %
||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 | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.978102 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.118695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4589 %
Double Excitation Contribution (+/-): 3.2039 % / 74.3372 %
||T1||/||T2|| : 0.5382
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 | 55 | | -0.220749 |
| 1 3 | 4 1 | 57 | | -0.115090 |
| 5 7 | 1 1 | 119 | | 0.361773 |
| 5 7 | 2 1 | 120 | | -0.103908 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.824555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.094782
Printed all double excitations greater than 0.176115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9479 %
Double Excitation Contribution (+/-): 0.3395 % / 1.7126 %
||T1||/||T2|| : 6.9087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.743316 |
| 5 7 | 2 1 | 120 | | -0.640113 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.029563 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.048079 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.039882 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.035408 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.051513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028651
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3326774547 9.0526140392
2 0.8193015480 22.2943292065
3 0.8661610855 23.5694420864
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.057593391851555
@@ 4 2 -198.570969298597163
@@ 4 3 -198.524109761058185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0681 %
Double Excitation Contribution : 99.9319 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.011737 |
| 3 2 | 1 1 | 25 | | -0.011737 |
| 6 7 | 1 1 | 86 | | 0.012400 |
| 7 6 | 1 1 | 71 | | 0.012400 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.802445 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.572201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.005218
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5584 %
Double Excitation Contribution : 94.4416 %
||T1||/||T2|| : 0.2426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.148733 |
| 3 2 | 1 1 | 25 | | -0.148733 |
| 6 7 | 1 1 | 86 | | -0.072998 |
| 7 6 | 1 1 | 71 | | -0.072998 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.531927 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.756776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.047152
Printed all double excitations greater than 0.194362
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 : 93.4719 %
Double Excitation Contribution : 6.5281 %
||T1||/||T2|| : 3.7840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.643194 |
| 3 2 | 1 1 | 25 | | 0.643194 |
| 6 7 | 1 1 | 86 | | -0.226287 |
| 7 6 | 1 1 | 71 | | 0.226287 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.059035 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | -0.059035 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.123330 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.123330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193362
Printed all double excitations greater than 0.051100
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3276057129 8.9146049239
2 0.7392757737 20.1167171153
3 0.8428507901 22.9351366815
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.062665133670237
@@ 4 2 -198.650995072900059
@@ 4 3 -198.547420056482736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2580 %
Double Excitation Contribution (+/-): 0.0838 % / 99.6582 %
||T1||/||T2|| : 0.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.021466 |
| 3 2 | 1 1 | 25 | | -0.021466 |
| 6 7 | 1 1 | 86 | | -0.025158 |
| 7 6 | 1 1 | 71 | | 0.025158 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.821437 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.541571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.010159
Printed all double excitations greater than 0.199742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9504 %
Double Excitation Contribution (+/-): 0.1043 % / 95.9453 %
||T1||/||T2|| : 0.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.121317 |
| 3 2 | 1 1 | 25 | | -0.121317 |
| 6 7 | 1 1 | 86 | | 0.065922 |
| 7 6 | 1 1 | 71 | | -0.065922 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.506472 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.785196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.039751
Printed all double excitations greater than 0.196010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0487 %
Double Excitation Contribution (+/-): 0.3581 % / 1.5932 %
||T1||/||T2|| : 7.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.636841 |
| 3 2 | 1 1 | 25 | | 0.636841 |
| 6 7 | 1 1 | 86 | | 0.284331 |
| 7 6 | 1 1 | 71 | | 0.284331 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.031093 |
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.032480 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.031093 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.032480 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.059248 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.059248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027938
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4662726429 12.6879240327
2 0.7984488528 21.7268985053
3 0.8126462948 22.1132305545
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.923998203695533
@@ 5 2 -198.591821993810044
@@ 5 3 -198.577624551804973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8848 %
Double Excitation Contribution : 6.1152 %
||T1||/||T2|| : 3.9182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.219634 |
| 3 7 | 1 1 | 184 | | 0.219634 |
| 5 1 | 1 3 | 57 | | 0.895846 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.057596 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.102768 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.060649 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.090795 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.090795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193788
Printed all double excitations greater than 0.049458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5426 %
Double Excitation Contribution : 32.4574 %
||T1||/||T2|| : 1.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.572642 |
| 3 7 | 1 1 | 184 | | -0.572642 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.357058 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.357058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.164369
Printed all double excitations greater than 0.113943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4228 %
Double Excitation Contribution : 42.5772 %
||T1||/||T2|| : 1.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.531900 |
| 3 7 | 1 1 | 184 | | -0.531900 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.420630 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.420630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.151556
Printed all double excitations greater than 0.130502
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1050995960 2.8599054879
2 0.3454860899 9.4011547308
3 0.3467544328 9.4356680961
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.285171250570926
@@ 5 2 -199.044784756723942
@@ 5 3 -199.043516413849602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.1083 % / 0.3981 %
||T1||/||T2|| : 14.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.984575 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003087 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008202 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.008527 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008357 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008772 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004042 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005416 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005310 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007889 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003724 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007889 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003724 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011288 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006553 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.008732 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003860 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004355 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004355 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006958 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003668 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009365 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010984 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004573 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006522 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003123 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003594 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004464 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003424 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003051 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003483 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004390 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | -0.002906 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003611 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006098 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.002970 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003611 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006098 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.002970 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003051 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003483 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004390 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | -0.002906 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004375 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.002874 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.008635 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004640 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.002904 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003862 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003196 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004139 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003276 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004640 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.002904 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003862 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003196 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004139 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003276 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003149 |
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | -0.003007 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003647 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003088 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003288 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003492 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004893 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003361 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004486 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004000 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005315 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003628 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (-) 33351 | -0.002878 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003298 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004196 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003893 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004405 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007231 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003492 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004893 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003361 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004486 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004000 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005315 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003628 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (-) 36306 | -0.002878 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003288 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003298 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004196 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004405 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007231 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003893 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006709 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003690 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004371 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003583 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008270 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003880 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003352 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004318 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003025 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004279 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.002879 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006709 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003690 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004371 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003583 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008270 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003880 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003352 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004318 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003025 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004279 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.002879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.002847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3296 %
Double Excitation Contribution (+/-): 0.0803 % / 99.5901 %
||T1||/||T2|| : 0.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.033268 |
| 3 7 | 1 1 | 184 | | 0.033268 |
| 6 2 | 1 1 | 85 | | 0.018638 |
| 7 3 | 1 1 | 100 | | -0.018638 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696388 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.696389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.011483
Printed all double excitations greater than 0.199670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4324 %
Double Excitation Contribution (+/-): 0.0786 % / 99.4890 %
||T1||/||T2|| : 0.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.033781 |
| 3 7 | 1 1 | 184 | | -0.033781 |
| 5 1 | 1 2 | 29 | | -0.014326 |
| 5 1 | 1 3 | 57 | | -0.027274 |
| 6 2 | 1 1 | 85 | | 0.018499 |
| 7 3 | 1 1 | 100 | | 0.018499 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.695982 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.695982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.013152
Printed all double excitations greater than 0.199567
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1449495125 3.9442768752
2 0.6447081647 17.5434015732
3 0.7071666804 19.2429842403
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.245321334118955
@@ 6 2 -198.745562681889623
@@ 6 3 -198.683104166220545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4919 %
Double Excitation Contribution : 16.5081 %
||T1||/||T2|| : 2.2489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.906735 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.370097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.182748
Printed all double excitations greater than 0.081260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4394 %
Double Excitation Contribution : 83.5606 %
||T1||/||T2|| : 0.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.136751 |
| 5 2 | 1 1 | 46 | | 0.362067 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.868240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.081091
Printed all double excitations greater than 0.182823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3191 %
Double Excitation Contribution : 6.6809 %
||T1||/||T2|| : 3.7374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.947492 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.152128 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.064223 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.056944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051695
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1279074443 3.4805386094
2 0.5685384397 15.4707179199
3 0.6893539829 18.7582760862
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.262363402328958
@@ 6 2 -198.821732406935183
@@ 6 3 -198.700916863669363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6864 %
Double Excitation Contribution (+/-): 0.1425 % / 3.1711 %
||T1||/||T2|| : 5.4017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.973584 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.156812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6334 %
Double Excitation Contribution (+/-): 2.1570 % / 65.2096 %
||T1||/||T2|| : 0.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.228413 |
| 1 6 | 4 1 | 115 | | -0.118690 |
| 5 2 | 1 1 | 46 | | 0.485910 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.768663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.114251
Printed all double excitations greater than 0.164154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8938 %
Double Excitation Contribution (+/-): 0.4810 % / 1.6252 %
||T1||/||T2|| : 6.8176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.957100 |
| 5 2 | 2 1 | 47 | | 0.214209 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.074953 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.033293 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.048593 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.033310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1449495125 3.9442768752
2 0.6447081647 17.5434015732
3 0.7071666804 19.2429842403
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.245321334118927
@@ 7 2 -198.745562681889595
@@ 7 3 -198.683104166220545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4919 %
Double Excitation Contribution : 16.5081 %
||T1||/||T2|| : 2.2489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.906735 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.370097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.182748
Printed all double excitations greater than 0.081260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4394 %
Double Excitation Contribution : 83.5606 %
||T1||/||T2|| : 0.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.136751 |
| 5 3 | 1 1 | 54 | | 0.362067 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.868240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.081091
Printed all double excitations greater than 0.182823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3191 %
Double Excitation Contribution : 6.6809 %
||T1||/||T2|| : 3.7374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.947492 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.152128 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.064223 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.056944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051695
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1279074443 3.4805386094
2 0.5685384397 15.4707179198
3 0.6893539829 18.7582760862
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.262363402328532
@@ 7 2 -198.821732406936434
@@ 7 3 -198.700916863668880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6864 %
Double Excitation Contribution (+/-): 0.1425 % / 3.1711 %
||T1||/||T2|| : 5.4017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.973584 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.156812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6334 %
Double Excitation Contribution (+/-): 2.1570 % / 65.2096 %
||T1||/||T2|| : 0.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.228413 |
| 1 7 | 4 1 | 123 | | -0.118690 |
| 5 3 | 1 1 | 54 | | 0.485910 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.768663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.114251
Printed all double excitations greater than 0.164154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8938 %
Double Excitation Contribution (+/-): 0.4810 % / 1.6252 %
||T1||/||T2|| : 6.8176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.957100 |
| 5 3 | 2 1 | 55 | | 0.214209 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.074953 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.033293 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.048593 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.033310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3437029892 9.3526340925
2 0.7984486868 21.7268939894
3 0.8061591895 21.9367074389
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.046567857428329
@@ 8 2 -198.591822159765343
@@ 8 3 -198.584111657134429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0823 %
Double Excitation Contribution : 99.9177 %
||T1||/||T2|| : 0.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.016531 |
| 3 6 | 1 1 | 71 | | 0.016531 |
| 6 3 | 1 1 | 40 | | 0.009472 |
| 7 2 | 1 1 | 25 | | -0.009472 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.697483 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.697483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.005736
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5426 %
Double Excitation Contribution : 32.4574 %
||T1||/||T2|| : 1.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.572641 |
| 3 6 | 1 1 | 71 | | 0.572641 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.357057 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.357057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.164369
Printed all double excitations greater than 0.113943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2358 %
Double Excitation Contribution : 5.7642 %
||T1||/||T2|| : 4.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.678272 |
| 3 6 | 1 1 | 71 | | -0.678272 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.113082 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.113082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048017
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3454862374 9.4011587451
2 0.7214474822 19.6315846253
3 0.7882071174 21.4482067073
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.044784609199922
@@ 8 2 -198.668823364404773
@@ 8 3 -198.602063729247675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3296 %
Double Excitation Contribution (+/-): 0.0801 % / 99.5902 %
||T1||/||T2|| : 0.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.033264 |
| 3 6 | 1 1 | 71 | | -0.033264 |
| 6 3 | 1 1 | 40 | | 0.018637 |
| 7 2 | 1 1 | 25 | | 0.018637 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696388 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.011482
Printed all double excitations greater than 0.199670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1483 %
Double Excitation Contribution (+/-): 0.1127 % / 93.7391 %
||T1||/||T2|| : 0.2560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.163124 |
| 3 6 | 1 1 | 71 | | 0.163124 |
| 6 3 | 1 1 | 40 | | -0.057873 |
| 7 2 | 1 1 | 25 | | 0.057873 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.652042 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.652042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.049591
Printed all double excitations greater than 0.193754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1405 %
Double Excitation Contribution (+/-): 0.4404 % / 1.4191 %
||T1||/||T2|| : 7.2648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.685770 |
| 3 6 | 1 1 | 71 | | 0.685770 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.056674 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.056674 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.035842 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.035842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027273
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.3902708465999467
Iter. 1: Coupled cluster CC3 energy : -199.4201701623093470
Iter. 2: Coupled cluster CC3 energy : -199.4170744937213726
Iter. 3: Coupled cluster CC3 energy : -199.4203218753991109
Iter. 4: Coupled cluster CC3 energy : -199.4206967479933610
Iter. 5: Coupled cluster CC3 energy : -199.4206531393070634
Iter. 6: Coupled cluster CC3 energy : -199.4206824220084684
Iter. 7: Coupled cluster CC3 energy : -199.4206787642726226
Iter. 8: Coupled cluster CC3 energy : -199.4206679496667505
Iter. 9: Coupled cluster CC3 energy : -199.4206717574618324
Iter. 10: Coupled cluster CC3 energy : -199.4206701983686116
Iter. 11: Coupled cluster CC3 energy : -199.4206715638508456
Iter. 12: Coupled cluster CC3 energy : -199.4206716165454054
Iter. 13: Coupled cluster CC3 energy : -199.4206717119007806
Iter. 14: Coupled cluster CC3 energy : -199.4206714965706624
Iter. 15: Coupled cluster CC3 energy : -199.4206715514270343
Iter. 16: Coupled cluster CC3 energy : -199.4206716006030433
Iter. 17: Coupled cluster CC3 energy : -199.4206716180870842
Iter. 18: Coupled cluster CC3 energy : -199.4206716184410766
CC3 energy converged to within 0.10D-07 is -199.420671618441
Final 2-norm of the CC vector function: 3.54451014D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7184163839
Total RSTAR energy: -199.3902708466
Total CC3 energy: -199.4206716184
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.697571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734902325 4.7209093745
2 0.1795206676 4.8850058601
3 0.5554740711 15.1152183682
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.247181385895033
@@ 1 2 -199.241150950824846
@@ 1 3 -198.865197547310999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0664 %
Double Excitation Contribution : 99.9336 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010238 |
| 3 3 | 1 1 | 97 | | -0.010238 |
| 6 6 | 1 1 | 168 | | -0.012069 |
| 7 7 | 1 1 | 183 | | 0.012069 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.578522 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.578522 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.370923 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.370923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.005155
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1004 %
Double Excitation Contribution : 99.8996 %
||T1||/||T2|| : 0.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010795 |
| 3 3 | 1 1 | 97 | | 0.010795 |
| 5 5 | 1 2 | 140 | | 0.016913 |
| 6 6 | 1 1 | 168 | | -0.012333 |
| 7 7 | 1 1 | 183 | | -0.012333 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.563048 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.563048 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.393155 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.393155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.006336
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5064 %
Double Excitation Contribution : 90.4936 %
||T1||/||T2|| : 0.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.103586 |
| 1 1 | 4 3 | 58 | | -0.087409 |
| 5 5 | 1 2 | 140 | | -0.262450 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.199389 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.199389 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.729086 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.320284 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.320284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.061665
Printed all double excitations greater than 0.190256
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= 0.555474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177710 4.835726
2 0.183564 4.995041
3 0.561393 15.276272
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= 0.561393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177539 4.831089
2 0.183402 4.990626
3 0.561159 15.269921
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= 0.561159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177546 4.831268
2 0.183408 4.990798
3 0.561167 15.270131
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.859504596586646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0682 %
Double Excitation Contribution : 99.9318 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010437 |
| 3 3 | 1 1 | 97 | | -0.010437 |
| 6 6 | 1 1 | 168 | | -0.012244 |
| 7 7 | 1 1 | 183 | | 0.012244 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.577056 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.577056 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.372924 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.372924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.005221
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1020 %
Double Excitation Contribution : 99.8980 %
||T1||/||T2|| : 0.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010987 |
| 3 3 | 1 1 | 97 | | 0.010987 |
| 5 5 | 1 2 | 140 | | 0.016911 |
| 6 6 | 1 1 | 168 | | -0.012498 |
| 7 7 | 1 1 | 183 | | -0.012498 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.562163 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.562163 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.394199 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.394199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.006389
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8611 %
Double Excitation Contribution : 90.1389 %
||T1||/||T2|| : 0.3308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.106640 |
| 1 1 | 4 3 | 58 | | -0.089247 |
| 5 5 | 1 2 | 140 | | -0.266820 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.191880 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.191880 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.740142 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.308617 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.308617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.062805
Printed all double excitations greater than 0.189883
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= 0.183408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187557 5.103698
2 0.193059 5.253389
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= 0.193059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187320 5.097248
2 0.192830 5.247182
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= 0.192830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187326 5.097397
2 0.192836 5.247327
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.227835904305067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0722 %
Double Excitation Contribution : 99.9278 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010887 |
| 3 3 | 1 1 | 97 | | -0.010887 |
| 6 6 | 1 1 | 168 | | -0.012650 |
| 7 7 | 1 1 | 183 | | 0.012650 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.574013 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.574013 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.377011 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.377011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.005375
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1062 %
Double Excitation Contribution : 99.8938 %
||T1||/||T2|| : 0.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011428 |
| 3 3 | 1 1 | 97 | | 0.011428 |
| 5 5 | 1 2 | 140 | | 0.016964 |
| 6 6 | 1 1 | 168 | | -0.012881 |
| 7 7 | 1 1 | 183 | | -0.012881 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.560284 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.560284 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.396393 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.396393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.006519
Printed all double excitations greater than 0.199894
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187460 5.101040
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187457 5.100952
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.233215065939191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0723 %
Double Excitation Contribution : 99.9277 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010895 |
| 3 3 | 1 1 | 97 | | -0.010895 |
| 6 6 | 1 1 | 168 | | -0.012660 |
| 7 7 | 1 1 | 183 | | 0.012660 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.574006 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.574006 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.377020 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.377020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.005378
Printed all double excitations greater than 0.199928
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.842851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7966638958 21.6783273561
2 0.8067786502 21.9535638218
3 0.8177625123 22.2524499144
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.624007722595451
@@ 1 2 -198.613892968284347
@@ 1 3 -198.602909106152197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3920 %
Double Excitation Contribution (+/-): 3.2923 % / 7.3157 %
||T1||/||T2|| : 2.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.403151 |
| 3 3 | 1 1 | 97 | | 0.403151 |
| 5 5 | 1 2 | 140 | | 0.654413 |
| 6 6 | 1 1 | 168 | | 0.222126 |
| 7 7 | 1 1 | 183 | | 0.222126 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.118515 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.086969 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.118515 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.086969 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.082156 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.106174 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.106174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.189095
Printed all double excitations greater than 0.065140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5518 %
Double Excitation Contribution (+/-): 7.1909 % / 20.2573 %
||T1||/||T2|| : 1.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.199286 |
| 2 2 | 1 1 | 82 | | 0.508122 |
| 3 3 | 1 1 | 97 | | 0.508122 |
| 6 6 | 1 1 | 168 | | 0.273314 |
| 7 7 | 1 1 | 183 | | 0.273314 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.177891 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.206302 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.177891 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.206302 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.203042 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.203042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.170355
Printed all double excitations greater than 0.104782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6677 %
Double Excitation Contribution (+/-): 2.5829 % / 6.7494 %
||T1||/||T2|| : 3.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.657867 |
| 2 2 | 1 1 | 82 | | 0.226419 |
| 3 3 | 1 1 | 97 | | 0.226419 |
| 5 5 | 1 2 | 140 | | -0.564343 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.103343 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.082860 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.103343 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.082860 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.089642 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.066803 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.114885 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.114885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.190439
Printed all double excitations greater than 0.061098
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= 0.817763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.796908 21.684977
2 0.807272 21.966987
3 0.818047 22.260190
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= 0.818047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.796907 21.684933
2 0.807267 21.966858
3 0.818044 22.260119
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.602627259621414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2697 %
Double Excitation Contribution (+/-): 2.9790 % / 6.7513 %
||T1||/||T2|| : 3.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.410323 |
| 3 3 | 1 1 | 97 | | 0.410323 |
| 5 5 | 1 2 | 140 | | 0.649887 |
| 6 6 | 1 1 | 168 | | 0.226031 |
| 7 7 | 1 1 | 183 | | 0.226031 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.112000 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.080521 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.112000 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.080521 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.081444 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.063128 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.063128 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.099260 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.099260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190021
Printed all double excitations greater than 0.062387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5544 %
Double Excitation Contribution (+/-): 7.2320 % / 20.2136 %
||T1||/||T2|| : 1.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.222641 |
| 2 2 | 1 1 | 82 | | 0.502164 |
| 3 3 | 1 1 | 97 | | 0.502164 |
| 6 6 | 1 1 | 168 | | 0.269687 |
| 7 7 | 1 1 | 183 | | 0.269687 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.178333 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.206106 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.178333 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.206106 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.202794 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.202794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.170358
Printed all double excitations greater than 0.104777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9202 %
Double Excitation Contribution (+/-): 2.8189 % / 7.2609 %
||T1||/||T2|| : 2.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.658781 |
| 2 2 | 1 1 | 82 | | 0.220262 |
| 3 3 | 1 1 | 97 | | 0.220262 |
| 5 5 | 1 2 | 140 | | -0.563047 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.108810 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.088772 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.108810 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.088772 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.089431 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.066873 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.120930 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.120930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189653
Printed all double excitations greater than 0.063497
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= 0.807267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797002 21.687537
2 0.807477 21.972580
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= 0.807477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797002 21.687518
2 0.807475 21.972526
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.613196125398503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6105 %
Double Excitation Contribution (+/-): 2.8509 % / 6.5386 %
||T1||/||T2|| : 3.1065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.413172 |
| 3 3 | 1 1 | 97 | | 0.413172 |
| 5 5 | 1 2 | 140 | | 0.647939 |
| 6 6 | 1 1 | 168 | | 0.227615 |
| 7 7 | 1 1 | 183 | | 0.227615 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.109232 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.077998 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.109232 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.077998 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.081165 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.063305 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.063305 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.096559 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.096559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190379
Printed all double excitations greater than 0.061285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6347 %
Double Excitation Contribution (+/-): 7.2354 % / 20.1299 %
||T1||/||T2|| : 1.6292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.232446 |
| 2 2 | 1 1 | 82 | | 0.499413 |
| 3 3 | 1 1 | 97 | | 0.499413 |
| 6 6 | 1 1 | 168 | | 0.267959 |
| 7 7 | 1 1 | 183 | | 0.267959 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.178346 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.205605 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.178346 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.205605 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.202285 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.202285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.170452
Printed all double excitations greater than 0.104624
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.797002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797092 21.689980
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.623579506199036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9296 %
Double Excitation Contribution (+/-): 2.7335 % / 6.3369 %
||T1||/||T2|| : 3.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.415758 |
| 3 3 | 1 1 | 97 | | 0.415758 |
| 5 5 | 1 2 | 140 | | 0.646231 |
| 6 6 | 1 1 | 168 | | 0.228974 |
| 7 7 | 1 1 | 183 | | 0.228974 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.106628 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.075498 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.106628 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.075498 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.080927 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.063439 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.063439 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.093871 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.093871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190714
Printed all double excitations greater than 0.060234
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.765892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0801424916 2.1807881303
2 0.5514420167 15.0055005870
3 0.7621219904 20.7383942948
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.340529126846377
@@ 2 2 -198.869229601700823
@@ 2 3 -198.658549628070318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4902 %
Double Excitation Contribution : 17.5098 %
||T1||/||T2|| : 2.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.900926 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.381863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.181648
Printed all double excitations greater than 0.083689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3337 %
Double Excitation Contribution : 86.6663 %
||T1||/||T2|| : 0.3922
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 | 47 | | -0.082626 |
| 5 6 | 1 1 | 111 | | 0.344337 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.889562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.073031
Printed all double excitations greater than 0.186189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2546 %
Double Excitation Contribution : 9.7454 %
||T1||/||T2|| : 3.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.738779 |
| 5 6 | 2 1 | 112 | | 0.590137 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.104716 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.070745 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.162429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190005
Printed all double excitations greater than 0.062435
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= 0.762122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080162 2.181320
2 0.551574 15.009102
3 0.762126 20.738495
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.658545912380021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4967 %
Double Excitation Contribution : 17.5033 %
||T1||/||T2|| : 2.1710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.900962 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.381779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.181655
Printed all double excitations greater than 0.083674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3315 %
Double Excitation Contribution : 86.6685 %
||T1||/||T2|| : 0.3922
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 | 47 | | -0.082649 |
| 5 6 | 1 1 | 111 | | 0.344293 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.889563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.073025
Printed all double excitations greater than 0.186192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2584 %
Double Excitation Contribution : 9.7416 %
||T1||/||T2|| : 3.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.738803 |
| 5 6 | 2 1 | 112 | | 0.590142 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.104703 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.070736 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.162389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190009
Printed all double excitations greater than 0.062423
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= 0.551574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081234 2.210502
2 0.558563 15.199273
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= 0.558563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081199 2.209543
2 0.558346 15.193361
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= 0.558346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081200 2.209571
2 0.558353 15.193550
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.862318919112369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8337 %
Double Excitation Contribution : 17.1663 %
||T1||/||T2|| : 2.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.902829 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.377613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.182026
Printed all double excitations greater than 0.082865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2308 %
Double Excitation Contribution : 86.7692 %
||T1||/||T2|| : 0.3905
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 | 47 | | -0.084316 |
| 5 6 | 1 1 | 111 | | 0.342014 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.889438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.072748
Printed all double excitations greater than 0.186300
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083346 2.267959
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083338 2.267730
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.337334080751475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4680 %
Double Excitation Contribution : 16.5320 %
||T1||/||T2|| : 2.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.906328 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.369638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.182722
Printed all double excitations greater than 0.081319
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.733688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0529912722 1.4419658676
2 0.4802652572 13.0686824361
3 0.7280363214 19.8108760602
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.367680346241684
@@ 2 2 -198.940406361249217
@@ 2 3 -198.692635297049094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3580 %
Double Excitation Contribution (+/-): 0.1803 % / 3.4618 %
||T1||/||T2|| : 5.1436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.971339 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.161420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8664 %
Double Excitation Contribution (+/-): 3.1524 % / 70.9812 %
||T1||/||T2|| : 0.5907
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 | 47 | | -0.143694 |
| 5 6 | 1 1 | 111 | | 0.464248 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.811298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.101718
Printed all double excitations greater than 0.172202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3704 %
Double Excitation Contribution (+/-): 0.4258 % / 3.2038 %
||T1||/||T2|| : 5.1528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.752753 |
| 5 6 | 2 1 | 112 | | -0.615263 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.099748 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.058427 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.072306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038103
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= 0.728036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053008 1.442431
2 0.480476 13.074415
3 0.728040 19.810987
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.692631214838201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3600 %
Double Excitation Contribution (+/-): 0.1803 % / 3.4597 %
||T1||/||T2|| : 5.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.971351 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.161358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8631 %
Double Excitation Contribution (+/-): 3.1529 % / 70.9840 %
||T1||/||T2|| : 0.5906
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 | 47 | | -0.143756 |
| 5 6 | 1 1 | 111 | | 0.464179 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.811299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.101712
Printed all double excitations greater than 0.172206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3723 %
Double Excitation Contribution (+/-): 0.4256 % / 3.2021 %
||T1||/||T2|| : 5.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.752774 |
| 5 6 | 2 1 | 112 | | -0.615256 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.099724 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.058415 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.072274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038093
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= 0.480476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053943 1.467867
2 0.489005 13.306511
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= 0.489005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053921 1.467271
2 0.488731 13.299039
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= 0.488731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053922 1.467283
2 0.488739 13.299269
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.931932460097585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4479 %
Double Excitation Contribution (+/-): 0.1795 % / 3.3726 %
||T1||/||T2|| : 5.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.971831 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.158976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7957 %
Double Excitation Contribution (+/-): 3.1614 % / 71.0428 %
||T1||/||T2|| : 0.5896
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 | 47 | | -0.147554 |
| 1 2 | 4 1 | 49 | | -0.101618 |
| 5 6 | 1 1 | 111 | | 0.461415 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.810808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.101579
Printed all double excitations greater than 0.172284
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055376 1.506861
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055376 1.506845
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.365296084755244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5736 %
Double Excitation Contribution (+/-): 0.1785 % / 3.2479 %
||T1||/||T2|| : 5.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.972515 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.155473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196544
Printed all double excitations greater than 0.037021
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.765892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0801424916 2.1807881303
2 0.5514420167 15.0055005870
3 0.7621219904 20.7383942948
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.340529126846377
@@ 3 2 -198.869229601700823
@@ 3 3 -198.658549628070347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4902 %
Double Excitation Contribution : 17.5098 %
||T1||/||T2|| : 2.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.900926 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.381863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.181648
Printed all double excitations greater than 0.083689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3337 %
Double Excitation Contribution : 86.6663 %
||T1||/||T2|| : 0.3922
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 | 55 | | -0.082626 |
| 5 7 | 1 1 | 119 | | 0.344337 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.889562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.073031
Printed all double excitations greater than 0.186189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2546 %
Double Excitation Contribution : 9.7454 %
||T1||/||T2|| : 3.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.738779 |
| 5 7 | 2 1 | 120 | | 0.590137 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.104716 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.070745 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.162429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190005
Printed all double excitations greater than 0.062435
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= 0.762122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080162 2.181320
2 0.551574 15.009102
3 0.762126 20.738495
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.658545912380021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4967 %
Double Excitation Contribution : 17.5033 %
||T1||/||T2|| : 2.1710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.900962 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.381779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.181655
Printed all double excitations greater than 0.083674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3315 %
Double Excitation Contribution : 86.6685 %
||T1||/||T2|| : 0.3922
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 | 55 | | -0.082649 |
| 5 7 | 1 1 | 119 | | 0.344293 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.889563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.073025
Printed all double excitations greater than 0.186192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2584 %
Double Excitation Contribution : 9.7416 %
||T1||/||T2|| : 3.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.738803 |
| 5 7 | 2 1 | 120 | | 0.590142 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.104703 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.070736 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.162389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190009
Printed all double excitations greater than 0.062423
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= 0.551574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081234 2.210502
2 0.558563 15.199273
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= 0.558563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081199 2.209543
2 0.558346 15.193361
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= 0.558346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081200 2.209571
2 0.558353 15.193550
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.862318919112369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8337 %
Double Excitation Contribution : 17.1663 %
||T1||/||T2|| : 2.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.902829 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.377613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.182026
Printed all double excitations greater than 0.082865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2308 %
Double Excitation Contribution : 86.7692 %
||T1||/||T2|| : 0.3905
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 | 55 | | -0.084316 |
| 5 7 | 1 1 | 119 | | 0.342014 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.889438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.072748
Printed all double excitations greater than 0.186300
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083346 2.267959
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083338 2.267730
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.337334080751475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4680 %
Double Excitation Contribution : 16.5320 %
||T1||/||T2|| : 2.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.906328 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.369638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.182722
Printed all double excitations greater than 0.081319
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.733688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0529912722 1.4419658676
2 0.4802652572 13.0686824361
3 0.7280363214 19.8108760602
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.367680346241713
@@ 3 2 -198.940406361249217
@@ 3 3 -198.692635297049122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3580 %
Double Excitation Contribution (+/-): 0.1803 % / 3.4618 %
||T1||/||T2|| : 5.1436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.971339 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.161420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8664 %
Double Excitation Contribution (+/-): 3.1524 % / 70.9812 %
||T1||/||T2|| : 0.5907
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 | 55 | | -0.143694 |
| 5 7 | 1 1 | 119 | | 0.464248 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.811298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.101718
Printed all double excitations greater than 0.172202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3704 %
Double Excitation Contribution (+/-): 0.4258 % / 3.2038 %
||T1||/||T2|| : 5.1528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.752753 |
| 5 7 | 2 1 | 120 | | -0.615263 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.099748 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.058427 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.072306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038103
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= 0.728036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053008 1.442431
2 0.480476 13.074415
3 0.728040 19.810987
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.692631214838201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3600 %
Double Excitation Contribution (+/-): 0.1803 % / 3.4597 %
||T1||/||T2|| : 5.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.971351 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.161358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8631 %
Double Excitation Contribution (+/-): 3.1529 % / 70.9840 %
||T1||/||T2|| : 0.5906
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 | 55 | | -0.143756 |
| 5 7 | 1 1 | 119 | | 0.464179 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.811299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.101712
Printed all double excitations greater than 0.172206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3723 %
Double Excitation Contribution (+/-): 0.4256 % / 3.2021 %
||T1||/||T2|| : 5.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.752774 |
| 5 7 | 2 1 | 120 | | -0.615256 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.099724 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.058415 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.072274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038093
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= 0.480476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053943 1.467867
2 0.489005 13.306511
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= 0.489005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053921 1.467271
2 0.488731 13.299039
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= 0.488731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053922 1.467283
2 0.488739 13.299269
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.931932460097585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4479 %
Double Excitation Contribution (+/-): 0.1795 % / 3.3726 %
||T1||/||T2|| : 5.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.971831 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.158976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7957 %
Double Excitation Contribution (+/-): 3.1614 % / 71.0428 %
||T1||/||T2|| : 0.5896
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 | 55 | | -0.147554 |
| 1 3 | 4 1 | 57 | | -0.101618 |
| 5 7 | 1 1 | 119 | | 0.461415 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.810808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.101579
Printed all double excitations greater than 0.172284
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055376 1.506861
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055376 1.506845
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.365296084755244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5736 %
Double Excitation Contribution (+/-): 0.1785 % / 3.2479 %
||T1||/||T2|| : 5.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.972515 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.155473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196544
Printed all double excitations greater than 0.037021
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.866161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680792723 4.5736696551
2 0.5475101350 14.8985086419
3 0.8190230876 22.2867519137
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.252592346186134
@@ 4 2 -198.873161483456585
@@ 4 3 -198.601648530833387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0329 %
Double Excitation Contribution : 99.9671 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.007146 |
| 3 2 | 1 1 | 25 | | -0.007146 |
| 6 7 | 1 1 | 86 | | 0.008469 |
| 7 6 | 1 1 | 71 | | 0.008469 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.832429 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.527546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.003629
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0961 %
Double Excitation Contribution : 99.9039 %
||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 3 | 1 1 | 40 | | -0.018066 |
| 3 2 | 1 1 | 25 | | -0.018066 |
| 6 7 | 1 1 | 86 | | -0.009160 |
| 7 6 | 1 1 | 71 | | -0.009160 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.522029 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.825300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.006201
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2069 %
Double Excitation Contribution : 99.7931 %
||T1||/||T2|| : 0.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.026789 |
| 3 2 | 1 1 | 25 | | -0.026789 |
| 6 7 | 1 1 | 86 | | 0.017067 |
| 7 6 | 1 1 | 71 | | -0.017067 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.471155 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.471155 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.493353 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.493353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.009098
Printed all double excitations greater than 0.199793
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= 0.819023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169641 4.616154
2 0.551554 15.008557
3 0.820670 22.331567
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= 0.820670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169587 4.614687
2 0.551416 15.004780
3 0.820613 22.330025
Converged root to diff. 0.000057 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.600058262771455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0333 %
Double Excitation Contribution : 99.9667 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.007201 |
| 3 2 | 1 1 | 25 | | -0.007201 |
| 6 7 | 1 1 | 86 | | 0.008526 |
| 7 6 | 1 1 | 71 | | 0.008526 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.831580 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.528798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.003649
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1002 %
Double Excitation Contribution : 99.8998 %
||T1||/||T2|| : 0.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.018463 |
| 3 2 | 1 1 | 25 | | -0.018463 |
| 6 7 | 1 1 | 86 | | -0.009420 |
| 7 6 | 1 1 | 71 | | -0.009420 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.522919 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.824199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.006330
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2258 %
Double Excitation Contribution : 99.7742 %
||T1||/||T2|| : 0.0476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.028105 |
| 3 2 | 1 1 | 25 | | -0.028105 |
| 6 7 | 1 1 | 86 | | 0.017686 |
| 7 6 | 1 1 | 71 | | -0.017686 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.471392 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.471392 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.492947 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.492947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.009504
Printed all double excitations greater than 0.199774
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= 0.551416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177825 4.838869
2 0.571853 15.560925
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= 0.571853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177237 4.822865
2 0.570443 15.522536
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= 0.570443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177278 4.823976
2 0.570541 15.525219
Converged root to diff. -0.000099 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.850130315451963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0350 %
Double Excitation Contribution : 99.9650 %
||T1||/||T2|| : 0.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.007479 |
| 3 2 | 1 1 | 25 | | -0.007479 |
| 6 7 | 1 1 | 86 | | 0.008765 |
| 7 6 | 1 1 | 71 | | 0.008765 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.827648 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.534535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.003740
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1223 %
Double Excitation Contribution : 99.8777 %
||T1||/||T2|| : 0.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.020491 |
| 3 2 | 1 1 | 25 | | -0.020491 |
| 6 7 | 1 1 | 86 | | -0.010746 |
| 7 6 | 1 1 | 71 | | -0.010746 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.526886 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.819044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.006993
Printed all double excitations greater than 0.199878
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187706 5.107728
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187451 5.100788
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187457 5.100958
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.233214842630417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0372 %
Double Excitation Contribution : 99.9628 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.007811 |
| 3 2 | 1 1 | 25 | | -0.007811 |
| 6 7 | 1 1 | 86 | | 0.009075 |
| 7 6 | 1 1 | 71 | | 0.009075 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.823265 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.540823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.003855
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.842851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1594499667 4.3388543051
2 0.4660954298 12.6831018184
3 0.8060121707 21.9327068544
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.261221651779181
@@ 4 2 -198.954576188656773
@@ 4 3 -198.614659447756054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1247 %
Double Excitation Contribution (+/-): 0.0826 % / 99.7927 %
||T1||/||T2|| : 0.0353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.012852 |
| 3 2 | 1 1 | 25 | | -0.012852 |
| 6 7 | 1 1 | 86 | | -0.017051 |
| 6 7 | 5 1 | 90 | | 0.007400 |
| 7 6 | 1 1 | 71 | | 0.017051 |
| 7 6 | 5 1 | 75 | | -0.007400 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.868321 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.463840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.007064
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2667 %
Double Excitation Contribution (+/-): 0.0917 % / 99.6416 %
||T1||/||T2|| : 0.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.030532 |
| 3 2 | 1 1 | 25 | | -0.030532 |
| 6 7 | 1 1 | 86 | | 0.012386 |
| 7 6 | 1 1 | 71 | | -0.012386 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.458305 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.861985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.010328
Printed all double excitations greater than 0.199733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0621 %
Double Excitation Contribution (+/-): 31.3085 % / 68.6295 %
||T1||/||T2|| : 0.0249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.015860 |
| 7 6 | 1 1 | 71 | | -0.015856 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.384670 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.379924 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.384672 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.379842 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.404140 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.404228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.004982
Printed all double excitations greater than 0.199938
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= 0.806012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160776 4.374930
2 0.469270 12.769484
3 0.807310 21.968016
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= 0.807310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160730 4.373677
2 0.469160 12.766497
3 0.807265 21.966786
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.613407049238617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1259 %
Double Excitation Contribution (+/-): 0.0824 % / 99.7917 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.012937 |
| 3 2 | 1 1 | 25 | | -0.012937 |
| 6 7 | 1 1 | 86 | | -0.017147 |
| 6 7 | 5 1 | 90 | | 0.007396 |
| 7 6 | 1 1 | 71 | | 0.017147 |
| 7 6 | 5 1 | 75 | | -0.007396 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.867276 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.465695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.007096
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2744 %
Double Excitation Contribution (+/-): 0.0918 % / 99.6338 %
||T1||/||T2|| : 0.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.030987 |
| 3 2 | 1 1 | 25 | | -0.030987 |
| 6 7 | 1 1 | 86 | | 0.012718 |
| 7 6 | 1 1 | 71 | | -0.012717 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.459865 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.860733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.010477
Printed all double excitations greater than 0.199725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0641 %
Double Excitation Contribution (+/-): 31.2439 % / 68.6920 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.016184 |
| 7 6 | 1 1 | 71 | | -0.016179 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.384237 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.380261 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.384239 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.380168 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.404223 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.404323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.005064
Printed all double excitations greater than 0.199936
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= 0.469160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171687 4.671828
2 0.494467 13.455140
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= 0.494467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170933 4.651332
2 0.492781 13.409264
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= 0.492781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170984 4.652704
2 0.492895 13.412347
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= 0.492895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170980 4.652612
2 0.492887 13.412140
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.927784515117622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1342 %
Double Excitation Contribution (+/-): 0.0813 % / 99.7845 %
||T1||/||T2|| : 0.0367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.013588 |
| 3 2 | 1 1 | 25 | | -0.013588 |
| 6 7 | 1 1 | 86 | | -0.017807 |
| 6 7 | 5 1 | 90 | | 0.007365 |
| 7 6 | 1 1 | 71 | | 0.017807 |
| 7 6 | 5 1 | 75 | | -0.007365 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.859717 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.478842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.007327
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3412 %
Double Excitation Contribution (+/-): 0.0917 % / 99.5671 %
||T1||/||T2|| : 0.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.034669 |
| 3 2 | 1 1 | 25 | | -0.034669 |
| 6 7 | 1 1 | 86 | | 0.015310 |
| 7 6 | 1 1 | 71 | | -0.015310 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.470754 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.851533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.011682
Printed all double excitations greater than 0.199659
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179914 4.895702
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179684 4.889437
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179689 4.889599
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.240982148785832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1412 %
Double Excitation Contribution (+/-): 0.0804 % / 99.7784 %
||T1||/||T2|| : 0.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.014109 |
| 3 2 | 1 1 | 25 | | -0.014109 |
| 6 7 | 1 1 | 86 | | -0.018336 |
| 7 6 | 1 1 | 71 | | 0.018336 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.854270 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.488025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.007514
Printed all double excitations greater than 0.199859
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.812646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4395983451 11.9620794660
2 0.5326370831 14.4937923128
3 0.6096958612 16.5906683295
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.981073273361005
@@ 5 2 -198.888034535338164
@@ 5 3 -198.810975757271564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7855 %
Double Excitation Contribution : 11.2145 %
||T1||/||T2|| : 2.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.896482 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.099677 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.184932 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.184932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.188452
Printed all double excitations greater than 0.066976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1002 %
Double Excitation Contribution : 99.8998 %
||T1||/||T2|| : 0.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.017868 |
| 3 7 | 1 1 | 184 | | 0.017868 |
| 6 2 | 1 1 | 85 | | -0.010423 |
| 7 3 | 1 1 | 100 | | 0.010423 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.689637 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.689637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.006332
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7399 %
Double Excitation Contribution : 92.2601 %
||T1||/||T2|| : 0.2896
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 | | 0.134466 |
| 5 1 | 1 3 | 57 | | 0.234977 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.649411 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.649411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.055641
Printed all double excitations greater than 0.192104
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= 0.609696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443955 12.080632
2 0.548845 14.934830
3 0.623338 16.961883
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= 0.623338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443690 12.073414
2 0.547834 14.907310
3 0.622484 16.938665
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= 0.622484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443705 12.073832
2 0.547897 14.909049
3 0.622538 16.940134
Converged root to diff. -0.000054 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.798133146367604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3701 %
Double Excitation Contribution : 10.6299 %
||T1||/||T2|| : 2.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.897204 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.101559 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.175811 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.175811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.189071
Printed all double excitations greater than 0.065207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1197 %
Double Excitation Contribution : 99.8803 %
||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 6 | 1 1 | 169 | | -0.019869 |
| 3 7 | 1 1 | 184 | | 0.019869 |
| 6 2 | 1 1 | 85 | | -0.011248 |
| 7 3 | 1 1 | 100 | | 0.011248 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688382 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.006919
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0755 %
Double Excitation Contribution : 92.9245 %
||T1||/||T2|| : 0.2759
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 | | 0.137969 |
| 5 1 | 1 3 | 57 | | 0.218990 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.650871 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.650871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.053200
Printed all double excitations greater than 0.192795
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= 0.547897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445120 12.112321
2 0.553301 15.056092
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= 0.553301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445020 12.109620
2 0.552920 15.045713
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= 0.552920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445027 12.109795
2 0.552947 15.046452
Converged root to diff. -0.000027 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.867724673442297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5485 %
Double Excitation Contribution : 10.4515 %
||T1||/||T2|| : 2.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.897372 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.102142 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.172931 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.172931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.189260
Printed all double excitations greater than 0.064658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1267 %
Double Excitation Contribution : 99.8733 %
||T1||/||T2|| : 0.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.020546 |
| 3 7 | 1 1 | 184 | | 0.020546 |
| 6 2 | 1 1 | 85 | | -0.011528 |
| 7 3 | 1 1 | 100 | | 0.011528 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.687959 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.687959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.007118
Printed all double excitations greater than 0.199873
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446917 12.161238
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446888 12.160451
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.973783246321034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7880 %
Double Excitation Contribution : 10.2120 %
||T1||/||T2|| : 2.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.897504 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.102912 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.168971 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.168971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.189513
Printed all double excitations greater than 0.063912
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.346754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1184877705 3.2242162483
2 0.2000350365 5.4432302338
3 0.2015958316 5.4857016280
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.302183847901233
@@ 5 2 -199.220636581934116
@@ 5 3 -199.219075786870974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4152 %
Double Excitation Contribution (+/-): 0.1159 % / 0.4688 %
||T1||/||T2|| : 13.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.984576 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003131 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.009007 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009354 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008966 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009266 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004284 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005598 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005447 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008343 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003694 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008343 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003694 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011550 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006892 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009318 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003910 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004875 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004875 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007436 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003912 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010203 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011553 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004768 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006762 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003194 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003925 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004774 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003656 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003533 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003875 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004873 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003735 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006452 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003735 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006452 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003533 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003875 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004873 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004293 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003076 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009504 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004696 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003110 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003932 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003232 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004045 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003254 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004696 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003110 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003932 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003232 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004045 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003254 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003164 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003555 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003098 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003330 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003813 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005103 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003496 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004495 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004095 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005259 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003823 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003366 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004237 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.004025 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004755 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007826 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003813 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005103 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003496 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004495 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004095 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005259 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003823 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003330 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003366 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004237 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004755 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007826 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.004025 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007731 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003895 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004796 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003807 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009583 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003953 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003736 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013256 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004225 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003369 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004596 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007731 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003895 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004796 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003807 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009583 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003953 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003736 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013256 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004225 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003369 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1669 %
Double Excitation Contribution (+/-): 0.0770 % / 99.7562 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.021755 |
| 3 7 | 1 1 | 184 | | 0.021755 |
| 6 2 | 1 1 | 85 | | 0.013917 |
| 7 3 | 1 1 | 100 | | -0.013917 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696299 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.696299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.008169
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7088 %
Double Excitation Contribution (+/-): 0.0758 % / 99.2154 %
||T1||/||T2|| : 0.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.021174 |
| 3 7 | 1 1 | 184 | | -0.021174 |
| 5 1 | 1 3 | 57 | | -0.072491 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.694368 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.016839
Printed all double excitations greater than 0.199290
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= 0.201596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118694 3.229830
2 0.203479 5.536949
3 0.205026 5.579040
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= 0.205026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118690 3.229732
2 0.203400 5.534801
3 0.204947 5.576901
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.215724273371563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4193 %
Double Excitation Contribution (+/-): 0.1157 % / 0.4651 %
||T1||/||T2|| : 13.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.984585 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003130 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008984 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009329 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008953 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009256 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004277 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005595 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005445 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008335 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003698 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008335 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003698 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011535 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006879 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009289 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003911 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004858 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004858 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007426 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003905 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010180 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011542 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004764 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006758 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003193 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003913 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004765 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003651 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003511 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003861 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004857 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003735 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006441 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003735 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006441 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003511 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003861 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004857 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004297 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003071 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009478 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004699 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003100 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003931 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003230 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004051 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003255 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004699 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003100 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003931 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003230 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004051 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003255 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003165 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003560 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003100 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003330 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003796 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005098 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003489 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004502 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004089 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005267 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003818 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003365 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004237 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.004021 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004748 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007809 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003796 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005098 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003489 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004502 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004089 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005267 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003818 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003330 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003365 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004237 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004748 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007809 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.004021 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007705 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003892 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004784 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003800 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009550 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003952 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003724 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012741 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004150 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003351 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004589 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007705 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003892 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004784 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003800 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009550 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003952 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003724 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012741 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004150 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003351 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1708 %
Double Excitation Contribution (+/-): 0.0766 % / 99.7526 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.022094 |
| 3 7 | 1 1 | 184 | | 0.022094 |
| 6 2 | 1 1 | 85 | | 0.014067 |
| 7 3 | 1 1 | 100 | | -0.014067 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696247 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.696247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.008265
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6770 %
Double Excitation Contribution (+/-): 0.0754 % / 99.2476 %
||T1||/||T2|| : 0.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.021545 |
| 3 7 | 1 1 | 184 | | -0.021545 |
| 5 1 | 1 3 | 57 | | -0.070011 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.694442 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.694442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.016456
Printed all double excitations greater than 0.199322
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= 0.203400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118692 3.229777
2 0.203438 5.535819
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.217233991166921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4193 %
Double Excitation Contribution (+/-): 0.1157 % / 0.4651 %
||T1||/||T2|| : 13.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.984585 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003130 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008984 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009329 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008953 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009256 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004277 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005595 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005445 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008335 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003698 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008335 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003698 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011535 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006879 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009289 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003911 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004858 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004858 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007426 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003905 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010180 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011542 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004764 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006758 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003193 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003913 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004765 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003651 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003511 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003861 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004857 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003735 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006441 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003735 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006441 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003511 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003861 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004857 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004297 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003071 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009478 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004699 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003100 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003931 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003230 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004051 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003255 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004699 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003100 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003931 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003230 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004051 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003255 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003165 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003560 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003100 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003330 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003796 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005098 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003489 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004502 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004089 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005267 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003818 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003365 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004237 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.004021 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004748 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007809 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003796 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005098 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003489 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004502 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004089 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005267 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003818 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003330 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003365 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004237 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004748 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007809 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.004021 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007705 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003892 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004784 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003800 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009550 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003952 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003724 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012741 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004150 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003351 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004589 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007705 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003892 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004784 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003800 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009550 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003952 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003724 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012741 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004150 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003351 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1708 %
Double Excitation Contribution (+/-): 0.0766 % / 99.7526 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.022094 |
| 3 7 | 1 1 | 184 | | 0.022094 |
| 6 2 | 1 1 | 85 | | 0.014067 |
| 7 3 | 1 1 | 100 | | -0.014067 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696247 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.696247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.008265
Printed all double excitations greater than 0.199829
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118806 3.232868
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118806 3.232865
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 -199.301866029747714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4203 %
Double Excitation Contribution (+/-): 0.1156 % / 0.4641 %
||T1||/||T2|| : 13.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.984584 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003130 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008969 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009315 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.008946 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.009250 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.004274 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005593 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005444 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008328 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003698 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008328 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003698 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011526 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.006871 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.009269 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003911 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004850 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004850 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007418 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003902 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010167 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011535 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004762 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006756 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.003192 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003906 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.004759 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003649 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003498 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003854 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004848 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003733 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006439 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003733 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006439 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003498 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003854 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004848 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004298 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003068 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009463 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.004698 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003095 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003931 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003228 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004054 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.003256 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.004698 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003095 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003931 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003228 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004054 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.003256 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003166 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003562 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.003102 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003331 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003788 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005096 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003485 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004505 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004086 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005270 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003816 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003364 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004237 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.004021 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.004744 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.007803 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003788 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005096 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003485 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004505 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004086 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005270 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003816 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003331 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003364 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004237 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.004744 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.007803 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.004021 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007684 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003889 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004779 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003798 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009523 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003951 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003716 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.012683 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004129 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003342 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004585 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007684 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003889 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004779 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003798 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009523 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003951 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003716 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.012683 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004129 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003342 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.003045
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.707167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1225115313 3.3337083487
2 0.5061588976 13.7732842338
3 0.7040449158 19.1580367051
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.298160087128565
@@ 6 2 -198.914512720844328
@@ 6 3 -198.716626702635466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9253 %
Double Excitation Contribution : 29.0747 %
||T1||/||T2|| : 1.5619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.835481 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.508493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.168434
Printed all double excitations greater than 0.107842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0036 %
Double Excitation Contribution : 75.9964 %
||T1||/||T2|| : 0.5620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.472239 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.826372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.097987
Printed all double excitations greater than 0.174352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5744 %
Double Excitation Contribution : 9.4256 %
||T1||/||T2|| : 3.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.934729 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.197488 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.082976 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190341
Printed all double excitations greater than 0.061402
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= 0.704045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122537 3.334409
2 0.506258 13.775994
3 0.704045 19.158049
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.716626235694378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9361 %
Double Excitation Contribution : 29.0639 %
||T1||/||T2|| : 1.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.835545 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.508385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.168447
Printed all double excitations greater than 0.107822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9979 %
Double Excitation Contribution : 76.0021 %
||T1||/||T2|| : 0.5619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.472173 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.826398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.097975
Printed all double excitations greater than 0.174358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5781 %
Double Excitation Contribution : 9.4219 %
||T1||/||T2|| : 3.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.934752 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.197440 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.082973 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190345
Printed all double excitations greater than 0.061390
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= 0.506258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124095 3.376796
2 0.512294 13.940240
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= 0.512294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124048 3.375520
2 0.512122 13.935553
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= 0.512122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124049 3.375555
2 0.512127 13.935690
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.908544426120386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5762 %
Double Excitation Contribution : 28.4238 %
||T1||/||T2|| : 1.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.839349 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.502219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.169205
Printed all double excitations greater than 0.106628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6826 %
Double Excitation Contribution : 76.3174 %
||T1||/||T2|| : 0.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.468344 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.827744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.097330
Printed all double excitations greater than 0.174720
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126746 3.448940
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126727 3.448427
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.293944246714688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6370 %
Double Excitation Contribution : 27.3630 %
||T1||/||T2|| : 1.6293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.845612 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.491832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.170455
Printed all double excitations greater than 0.104619
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.689354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1153624365 3.1391715821
2 0.4195100243 11.4154484518
3 0.6865682779 18.6824731970
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.305309181975275
@@ 6 2 -199.001161594116724
@@ 6 3 -198.734103340517265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2163 %
Double Excitation Contribution (+/-): 0.1314 % / 6.6524 %
||T1||/||T2|| : 3.7069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.955939 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.240665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.193097
Printed all double excitations greater than 0.052091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0318 %
Double Excitation Contribution (+/-): 2.0095 % / 52.9587 %
||T1||/||T2|| : 0.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.144230 |
| 5 2 | 1 1 | 46 | | 0.636898 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.693081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.134212
Printed all double excitations greater than 0.148281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9149 %
Double Excitation Contribution (+/-): 0.6571 % / 2.4280 %
||T1||/||T2|| : 5.6048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.952802 |
| 5 2 | 2 1 | 47 | | 0.210670 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.095764 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.057845 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.055084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035129
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= 0.686568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115372 3.139432
2 0.419605 11.418038
3 0.686567 18.682441
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.734104518189667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2193 %
Double Excitation Contribution (+/-): 0.1314 % / 6.6493 %
||T1||/||T2|| : 3.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.955955 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.240602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.193100
Printed all double excitations greater than 0.052080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0275 %
Double Excitation Contribution (+/-): 2.0096 % / 52.9630 %
||T1||/||T2|| : 0.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.144233 |
| 5 2 | 1 1 | 46 | | 0.636863 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.693110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.134205
Printed all double excitations greater than 0.148287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9159 %
Double Excitation Contribution (+/-): 0.6568 % / 2.4273 %
||T1||/||T2|| : 5.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.952813 |
| 5 2 | 2 1 | 47 | | 0.210652 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.095744 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.057826 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.055081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035123
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= 0.419605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116937 3.182019
2 0.428385 11.656941
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= 0.428385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116898 3.180948
2 0.428118 11.649696
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= 0.428118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116899 3.180970
2 0.428126 11.649908
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.992545371038062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5061 %
Double Excitation Contribution (+/-): 0.1314 % / 6.3625 %
||T1||/||T2|| : 3.7946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.957489 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.234804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193397
Printed all double excitations greater than 0.050966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4263 %
Double Excitation Contribution (+/-): 2.0194 % / 53.5544 %
||T1||/||T2|| : 0.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.148615 |
| 5 2 | 1 1 | 46 | | 0.630597 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.696523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.133306
Printed all double excitations greater than 0.149096
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118503 3.224630
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118503 3.224627
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 -199.302168737070758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7804 %
Double Excitation Contribution (+/-): 0.1317 % / 6.0879 %
||T1||/||T2|| : 3.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.958947 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.229106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193681
Printed all double excitations greater than 0.049878
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.707167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1225115313 3.3337083487
2 0.5061588976 13.7732842338
3 0.7040449158 19.1580367051
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.298160087128565
@@ 7 2 -198.914512720844328
@@ 7 3 -198.716626702635494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9253 %
Double Excitation Contribution : 29.0747 %
||T1||/||T2|| : 1.5619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.835481 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.508493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.168434
Printed all double excitations greater than 0.107842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0036 %
Double Excitation Contribution : 75.9964 %
||T1||/||T2|| : 0.5620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.472239 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.826372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.097987
Printed all double excitations greater than 0.174352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5744 %
Double Excitation Contribution : 9.4256 %
||T1||/||T2|| : 3.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.934729 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.197488 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.082976 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190341
Printed all double excitations greater than 0.061402
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= 0.704045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122537 3.334409
2 0.506258 13.775994
3 0.704045 19.158049
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.716626235694406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9361 %
Double Excitation Contribution : 29.0639 %
||T1||/||T2|| : 1.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.835545 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.508385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.168447
Printed all double excitations greater than 0.107822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9979 %
Double Excitation Contribution : 76.0021 %
||T1||/||T2|| : 0.5619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.472173 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.826398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.097975
Printed all double excitations greater than 0.174358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5781 %
Double Excitation Contribution : 9.4219 %
||T1||/||T2|| : 3.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.934752 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.197440 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.082973 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190345
Printed all double excitations greater than 0.061390
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= 0.506258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124095 3.376796
2 0.512294 13.940240
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= 0.512294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124048 3.375520
2 0.512122 13.935553
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= 0.512122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124049 3.375555
2 0.512127 13.935690
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.908544426120415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5762 %
Double Excitation Contribution : 28.4238 %
||T1||/||T2|| : 1.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.839349 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.502219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.169205
Printed all double excitations greater than 0.106628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6826 %
Double Excitation Contribution : 76.3174 %
||T1||/||T2|| : 0.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.468344 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.827744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.097330
Printed all double excitations greater than 0.174720
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126746 3.448940
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126727 3.448427
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.293944246714659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6370 %
Double Excitation Contribution : 27.3630 %
||T1||/||T2|| : 1.6293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.845612 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.491832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.170455
Printed all double excitations greater than 0.104619
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.689354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1153624365 3.1391715821
2 0.4195100243 11.4154484518
3 0.6865682779 18.6824731970
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.305309181975275
@@ 7 2 -199.001161594116724
@@ 7 3 -198.734103340517294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2163 %
Double Excitation Contribution (+/-): 0.1314 % / 6.6524 %
||T1||/||T2|| : 3.7069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.955939 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.240665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.193097
Printed all double excitations greater than 0.052091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0318 %
Double Excitation Contribution (+/-): 2.0095 % / 52.9587 %
||T1||/||T2|| : 0.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.144230 |
| 5 3 | 1 1 | 54 | | 0.636898 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.693081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.134212
Printed all double excitations greater than 0.148281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9149 %
Double Excitation Contribution (+/-): 0.6571 % / 2.4280 %
||T1||/||T2|| : 5.6048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.952802 |
| 5 3 | 2 1 | 55 | | 0.210670 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.095764 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.057845 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.055084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035129
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= 0.686568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115372 3.139432
2 0.419605 11.418038
3 0.686567 18.682441
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.734104518189696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2193 %
Double Excitation Contribution (+/-): 0.1314 % / 6.6493 %
||T1||/||T2|| : 3.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.955955 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.240602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.193100
Printed all double excitations greater than 0.052080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0275 %
Double Excitation Contribution (+/-): 2.0096 % / 52.9630 %
||T1||/||T2|| : 0.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.144233 |
| 5 3 | 1 1 | 54 | | 0.636863 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.693110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.134205
Printed all double excitations greater than 0.148287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9159 %
Double Excitation Contribution (+/-): 0.6568 % / 2.4273 %
||T1||/||T2|| : 5.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.952813 |
| 5 3 | 2 1 | 55 | | 0.210652 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.095744 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.057826 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.055081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035123
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= 0.419605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116937 3.182019
2 0.428385 11.656941
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= 0.428385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116898 3.180948
2 0.428118 11.649696
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= 0.428118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116899 3.180970
2 0.428126 11.649908
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.992545371038062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5061 %
Double Excitation Contribution (+/-): 0.1314 % / 6.3625 %
||T1||/||T2|| : 3.7946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.957489 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.234804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193397
Printed all double excitations greater than 0.050966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4263 %
Double Excitation Contribution (+/-): 2.0194 % / 53.5544 %
||T1||/||T2|| : 0.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.148615 |
| 5 3 | 1 1 | 54 | | 0.630597 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.696523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.133306
Printed all double excitations greater than 0.149096
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118503 3.224630
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118503 3.224627
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 -199.302168737070758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7804 %
Double Excitation Contribution (+/-): 0.1317 % / 6.0879 %
||T1||/||T2|| : 3.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.958947 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.229106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193681
Printed all double excitations greater than 0.049878
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.806159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1857739295 5.0551657717
2 0.5331971818 14.5090333748
3 0.8017109692 21.8156652070
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.234897688946205
@@ 8 2 -198.887474436598808
@@ 8 3 -198.618960649286407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0378 %
Double Excitation Contribution : 99.9622 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.010135 |
| 3 6 | 1 1 | 71 | | 0.010135 |
| 6 3 | 1 1 | 40 | | 0.006728 |
| 7 2 | 1 1 | 25 | | -0.006728 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.697162 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.697162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.003889
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1009 %
Double Excitation Contribution : 99.8991 %
||T1||/||T2|| : 0.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.017937 |
| 3 6 | 1 1 | 71 | | -0.017937 |
| 6 3 | 1 1 | 40 | | -0.010462 |
| 7 2 | 1 1 | 25 | | -0.010462 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.689591 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.689591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.006354
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7942 %
Double Excitation Contribution : 31.2058 %
||T1||/||T2|| : 1.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.579748 |
| 3 6 | 1 1 | 71 | | 0.579745 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.127110 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.127111 |
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | -0.172168 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.284962 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | -0.172167 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.284963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.165885
Printed all double excitations greater than 0.111724
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= 0.801711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185906 5.058758
2 0.533579 14.519435
3 0.801753 21.816814
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.618918421499501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0378 %
Double Excitation Contribution : 99.9622 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.010135 |
| 3 6 | 1 1 | 71 | | 0.010135 |
| 6 3 | 1 1 | 40 | | 0.006728 |
| 7 2 | 1 1 | 25 | | -0.006728 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.697162 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.697162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.003889
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1014 %
Double Excitation Contribution : 99.8986 %
||T1||/||T2|| : 0.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.017985 |
| 3 6 | 1 1 | 71 | | -0.017985 |
| 6 3 | 1 1 | 40 | | -0.010484 |
| 7 2 | 1 1 | 25 | | -0.010484 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.689561 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.689561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.006368
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1759 %
Double Excitation Contribution : 29.8241 %
||T1||/||T2|| : 1.5339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.585554 |
| 3 6 | 1 1 | 71 | | 0.585553 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.128361 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.128362 |
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | -0.166788 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.275646 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | -0.166790 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.275642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.167542
Printed all double excitations greater than 0.109223
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= 0.533579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193405 5.262826
2 0.554306 15.083429
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= 0.554306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192856 5.247881
2 0.552849 15.043778
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= 0.552849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192895 5.248936
2 0.552952 15.046601
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= 0.552952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192892 5.248861
2 0.552945 15.046400
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.867726570602656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0400 %
Double Excitation Contribution : 99.9600 %
||T1||/||T2|| : 0.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.010531 |
| 3 6 | 1 1 | 71 | | 0.010531 |
| 6 3 | 1 1 | 40 | | 0.006897 |
| 7 2 | 1 1 | 25 | | -0.006897 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.697048 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.697048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.003998
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1267 %
Double Excitation Contribution : 99.8733 %
||T1||/||T2|| : 0.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.020556 |
| 3 6 | 1 1 | 71 | | -0.020556 |
| 6 3 | 1 1 | 40 | | -0.011522 |
| 7 2 | 1 1 | 25 | | -0.011522 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.687965 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.687965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.007120
Printed all double excitations greater than 0.199873
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201811 5.491550
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201604 5.485937
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201609 5.486067
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.219062363784587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0425 %
Double Excitation Contribution : 99.9575 %
||T1||/||T2|| : 0.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.010979 |
| 3 6 | 1 1 | 71 | | 0.010979 |
| 6 3 | 1 1 | 40 | | 0.007098 |
| 7 2 | 1 1 | 25 | | -0.007098 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.696931 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.696931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.004124
Printed all double excitations greater than 0.199957
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
3 7.85779635D-01 2.40524965D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18823860
2 0.44430045
3 0.78577964
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.405250D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.788207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1882386308 5.1222337057
2 0.4443003328 12.0900270614
3 0.7761024487 21.1188219187
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.232432987648309
@@ 8 2 -198.976371285604699
@@ 8 3 -198.644569169710394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1530 %
Double Excitation Contribution (+/-): 0.0785 % / 99.7684 %
||T1||/||T2|| : 0.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.020509 |
| 3 6 | 1 1 | 71 | | -0.020508 |
| 6 3 | 1 1 | 40 | | 0.013380 |
| 7 2 | 1 1 | 25 | | 0.013379 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696499 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.007824
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2447 %
Double Excitation Contribution (+/-): 0.0956 % / 99.6598 %
||T1||/||T2|| : 0.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.026126 |
| 3 6 | 1 1 | 71 | | 0.026127 |
| 6 3 | 1 1 | 40 | | -0.016890 |
| 7 2 | 1 1 | 25 | | 0.016889 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.689430 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.689429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.009893
Printed all double excitations greater than 0.199755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1715 %
Double Excitation Contribution (+/-): 32.6800 % / 67.1485 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.027439 |
| 3 6 | 1 1 | 71 | | 0.027552 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | -0.228453 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.503478 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.505444 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (+) 48900 | -0.228185 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.228445 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.505450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.008282
Printed all double excitations greater than 0.199828
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= 0.776102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188593 5.131873
2 0.445376 12.119294
3 0.776664 21.134109
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= 0.776664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188577 5.131429
2 0.445326 12.117941
3 0.776638 21.133402
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.644033364326162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1534 %
Double Excitation Contribution (+/-): 0.0785 % / 99.7680 %
||T1||/||T2|| : 0.0392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.020543 |
| 3 6 | 1 1 | 71 | | -0.020543 |
| 6 3 | 1 1 | 40 | | 0.013401 |
| 7 2 | 1 1 | 25 | | 0.013401 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696495 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.007834
Printed all double excitations greater than 0.199846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2471 %
Double Excitation Contribution (+/-): 0.0956 % / 99.6573 %
||T1||/||T2|| : 0.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.026290 |
| 3 6 | 1 1 | 71 | | 0.026290 |
| 6 3 | 1 1 | 40 | | -0.016973 |
| 7 2 | 1 1 | 25 | | 0.016973 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.689339 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.689339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.009942
Printed all double excitations greater than 0.199753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1727 %
Double Excitation Contribution (+/-): 32.6708 % / 67.1566 %
||T1||/||T2|| : 0.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.027555 |
| 3 6 | 1 1 | 71 | | 0.027654 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | -0.229187 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.503084 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.505142 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (+) 48900 | -0.228846 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.229179 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.505154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.008311
Printed all double excitations greater than 0.199827
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= 0.445326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197584 5.376538
2 0.471134 12.820207
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= 0.471134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196926 5.358632
2 0.469344 12.771506
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= 0.469344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196972 5.359875
2 0.469470 12.774916
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= 0.469470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196969 5.359788
2 0.469461 12.774678
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.951210833294596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1634 %
Double Excitation Contribution (+/-): 0.0773 % / 99.7592 %
||T1||/||T2|| : 0.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.021461 |
| 3 6 | 1 1 | 71 | | -0.021461 |
| 6 3 | 1 1 | 40 | | 0.013776 |
| 7 2 | 1 1 | 25 | | 0.013776 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696344 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.008085
Printed all double excitations greater than 0.199837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3138 %
Double Excitation Contribution (+/-): 0.0956 % / 99.5906 %
||T1||/||T2|| : 0.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.030572 |
| 3 6 | 1 1 | 71 | | 0.030572 |
| 6 3 | 1 1 | 40 | | -0.018945 |
| 7 2 | 1 1 | 25 | | 0.018945 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687288 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.011204
Printed all double excitations greater than 0.199686
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203586 5.539849
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203434 5.535709
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203437 5.535804
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.217234555354764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1709 %
Double Excitation Contribution (+/-): 0.0766 % / 99.7525 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.022107 |
| 3 6 | 1 1 | 71 | | -0.022107 |
| 6 3 | 1 1 | 40 | | 0.014070 |
| 7 2 | 1 1 | 25 | | 0.014070 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.696245 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.696245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.008268
Printed all double excitations greater than 0.199829
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7184163839
Total MP2 energy: -199.3912754163
Total CC2 energy: -199.4054365413
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8341494 | 22.69836 | 183074.638 | 91.08 |
| ^1Ag | 2 | 0.8440016 | 22.96645 | 185236.939 | 89.67 |
| ^1Ag | 3 | 0.8644106 | 23.52181 | 189716.200 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7954542 | 21.64541 | 174582.021 | 97.61 |
| ^3Ag | 2 | 0.8215314 | 22.35501 | 180305.310 | 96.63 |
| ^3Ag | 3 | 0.8278199 | 22.52613 | 181685.465 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0977692 | 2.66043 | 21457.855 | 93.37 |
| ^1B3u | 2 | 0.7315083 | 19.90535 | 160547.524 | 88.04 |
| ^1B3u | 3 | 0.7507166 | 20.42804 | 164763.256 | 94.35 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0605759 | 1.64835 | 13294.877 | 98.30 |
| ^3B3u | 2 | 0.7194106 | 19.57616 | 157892.364 | 96.94 |
| ^3B3u | 3 | 0.7329889 | 19.94564 | 160872.472 | 95.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0977692 | 2.66043 | 21457.855 | 93.37 |
| ^1B2u | 2 | 0.7315083 | 19.90535 | 160547.524 | 88.04 |
| ^1B2u | 3 | 0.7507166 | 20.42804 | 164763.256 | 94.35 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0605759 | 1.64835 | 13294.877 | 98.30 |
| ^3B2u | 2 | 0.7194106 | 19.57616 | 157892.364 | 96.94 |
| ^3B2u | 3 | 0.7329889 | 19.94564 | 160872.472 | 95.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8341495 | 22.69836 | 183074.659 | 90.52 |
| ^1B1g | 2 | 0.8353129 | 22.73002 | 183329.989 | 90.82 |
| ^1B1g | 3 | 0.8966599 | 24.39936 | 196794.089 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8215314 | 22.35501 | 180305.310 | 96.63 |
| ^3B1g | 2 | 0.8351526 | 22.72566 | 183294.818 | 95.91 |
| ^3B1g | 3 | 0.8976268 | 24.42567 | 197006.302 | 96.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4685602 | 12.75017 | 102837.068 | 96.45 |
| ^1B1u | 2 | 0.7734151 | 21.04569 | 169744.982 | 92.25 |
| ^1B1u | 3 | 0.8214519 | 22.35284 | 180287.852 | 90.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1254379 | 3.41334 | 27530.439 | 99.51 |
| ^3B1u | 2 | 0.7419099 | 20.18839 | 162830.392 | 97.40 |
| ^3B1u | 3 | 0.7616616 | 20.72587 | 167165.396 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1657134 | 4.50929 | 36369.884 | 91.87 |
| ^1B2g | 2 | 0.6719515 | 18.28473 | 147476.312 | 91.89 |
| ^1B2g | 3 | 0.8050950 | 21.90775 | 176697.919 | 90.49 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1382781 | 3.76274 | 30348.524 | 98.08 |
| ^3B2g | 2 | 0.6602622 | 17.96665 | 144910.808 | 96.85 |
| ^3B2g | 3 | 0.7962622 | 21.66740 | 174759.347 | 95.95 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1657134 | 4.50929 | 36369.884 | 91.87 |
| ^1B3g | 2 | 0.6719515 | 18.28473 | 147476.312 | 91.89 |
| ^1B3g | 3 | 0.8050950 | 21.90775 | 176697.919 | 90.49 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1382781 | 3.76274 | 30348.524 | 98.08 |
| ^3B3g | 2 | 0.6602622 | 17.96665 | 144910.807 | 96.85 |
| ^3B3g | 3 | 0.7962622 | 21.66740 | 174759.351 | 95.95 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7734151 | 21.04570 | 169744.996 | 92.25 |
| ^1Au | 2 | 0.7747569 | 21.08221 | 170039.489 | 92.41 |
| ^1Au | 3 | 0.9561196 | 26.01734 | 209843.992 | 91.18 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7616625 | 20.72589 | 167165.598 | 96.99 |
| ^3Au | 2 | 0.7748707 | 21.08530 | 170064.453 | 96.69 |
| ^3Au | 3 | 0.9465935 | 25.75812 | 207753.262 | 96.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5712871066
2 ^1Ag -198.5614349397
3 ^1Ag -198.5410259248
1 ^3Ag -198.6099823194
2 ^3Ag -198.5839050937
3 ^3Ag -198.5776166444
1 ^1B3u -199.3076673602
2 ^1B3u -198.6739281913
3 ^1B3u -198.6547199008
1 ^3B3u -199.3448606227
2 ^3B3u -198.6860259889
3 ^3B3u -198.6724476206
1 ^1B2u -199.3076673602
2 ^1B2u -198.6739281913
3 ^1B2u -198.6547199008
1 ^3B2u -199.3448606227
2 ^3B2u -198.6860259889
3 ^3B2u -198.6724476206
1 ^1B1g -198.5712870089
2 ^1B1g -198.5701236429
3 ^1B1g -198.5087766889
1 ^3B1g -198.5839050937
2 ^3B1g -198.5702838928
3 ^3B1g -198.5078097738
1 ^1B1u -198.9368763767
2 ^1B1u -198.6320214888
3 ^1B1u -198.5839846396
1 ^3B1u -199.2799986322
2 ^3B1u -198.6635266813
3 ^3B1u -198.6437749475
1 ^1B2g -199.2397231546
2 ^1B2g -198.7334850142
3 ^1B2g -198.6003415769
1 ^3B2g -199.2671584887
2 ^3B2g -198.7451743135
3 ^3B2g -198.6091743602
1 ^1B3g -199.2397231546
2 ^1B3g -198.7334850142
3 ^1B3g -198.6003415769
1 ^3B3g -199.2671584902
2 ^3B3g -198.7451743181
3 ^3B3g -198.6091743441
1 ^1Au -198.6320214261
2 ^1Au -198.6306796147
3 ^1Au -198.4493169531
1 ^3Au -198.6437740287
2 ^3Au -198.6305658710
3 ^3Au -198.4588430217
Total SCF energy: -198.7184163839
Total RSTAR energy: -199.4054365413
Total CCSD energy: -199.3902708466
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3326772 | 9.05261 | 73014.195 | 0.13 |
| ^1Ag | 2 | 0.3359383 | 9.14135 | 73729.935 | 0.19 |
| ^1Ag | 3 | 0.6975712 | 18.98188 | 153099.179 | 21.97 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8026916 | 21.84235 | 176170.431 | 98.03 |
| ^3Ag | 2 | 0.8185272 | 22.27326 | 179645.947 | 97.96 |
| ^3Ag | 3 | 0.8428508 | 22.93514 | 184984.365 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0894068 | 2.43288 | 19622.534 | 89.03 |
| ^1B3u | 2 | 0.7011232 | 19.07853 | 153878.755 | 11.05 |
| ^1B3u | 3 | 0.7658916 | 20.84097 | 168093.768 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0557737 | 1.51768 | 12240.909 | 97.71 |
| ^3B3u | 2 | 0.6357774 | 17.30038 | 139537.003 | 22.46 |
| ^3B3u | 3 | 0.7336878 | 19.96466 | 161025.859 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0894068 | 2.43288 | 19622.534 | 89.03 |
| ^1B2u | 2 | 0.7011232 | 19.07853 | 153878.755 | 11.05 |
| ^1B2u | 3 | 0.7658916 | 20.84097 | 168093.768 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0557737 | 1.51768 | 12240.909 | 97.71 |
| ^3B2u | 2 | 0.6357774 | 17.30038 | 139537.003 | 22.46 |
| ^3B2u | 3 | 0.7336878 | 19.96466 | 161025.859 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3326775 | 9.05261 | 73014.261 | 0.07 |
| ^1B1g | 2 | 0.8193015 | 22.29433 | 179815.904 | 5.56 |
| ^1B1g | 3 | 0.8661611 | 23.56944 | 190100.383 | 93.47 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3276057 | 8.91460 | 71901.142 | 0.26 |
| ^3B1g | 2 | 0.7392758 | 20.11672 | 162252.276 | 3.95 |
| ^3B1g | 3 | 0.8428508 | 22.93514 | 184984.365 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4662726 | 12.68792 | 102335.015 | 93.88 |
| ^1B1u | 2 | 0.7984489 | 21.72690 | 175239.266 | 67.54 |
| ^1B1u | 3 | 0.8126463 | 22.11323 | 178355.244 | 57.42 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1050996 | 2.85991 | 23066.695 | 99.49 |
| ^3B1u | 2 | 0.3454861 | 9.40115 | 75825.432 | 0.33 |
| ^3B1u | 3 | 0.3467544 | 9.43567 | 76103.801 | 0.43 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1449495 | 3.94428 | 31812.741 | 83.49 |
| ^1B2g | 2 | 0.6447082 | 17.54340 | 141497.085 | 16.44 |
| ^1B2g | 3 | 0.7071667 | 19.24298 | 155205.145 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1279074 | 3.48054 | 28072.439 | 96.69 |
| ^3B2g | 2 | 0.5685384 | 15.47072 | 124779.763 | 32.63 |
| ^3B2g | 3 | 0.6893540 | 18.75828 | 151295.710 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1449495 | 3.94428 | 31812.741 | 83.49 |
| ^1B3g | 2 | 0.6447082 | 17.54340 | 141497.085 | 16.44 |
| ^1B3g | 3 | 0.7071667 | 19.24298 | 155205.145 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1279074 | 3.48054 | 28072.439 | 96.69 |
| ^3B3g | 2 | 0.5685384 | 15.47072 | 124779.763 | 32.63 |
| ^3B3g | 3 | 0.6893540 | 18.75828 | 151295.710 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3437030 | 9.35263 | 75434.086 | 0.08 |
| ^1Au | 2 | 0.7984487 | 21.72689 | 175239.230 | 67.54 |
| ^1Au | 3 | 0.8061592 | 21.93671 | 176931.489 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3454862 | 9.40116 | 75825.464 | 0.33 |
| ^3Au | 2 | 0.7214475 | 19.63158 | 158339.419 | 6.15 |
| ^3Au | 3 | 0.7882071 | 21.44821 | 172991.465 | 98.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0575936939
2 ^1Ag -199.0543325401
3 ^1Ag -198.6926996556
1 ^3Ag -198.5875792930
2 ^3Ag -198.5717436777
3 ^3Ag -198.5474200565
1 ^1B3u -199.3008640019
2 ^1B3u -198.6891476454
3 ^1B3u -198.6243792789
1 ^3B3u -199.3344971604
2 ^3B3u -198.7544934745
3 ^3B3u -198.6565830408
1 ^1B2u -199.3008640019
2 ^1B2u -198.6891476454
3 ^1B2u -198.6243792789
1 ^3B2u -199.3344971604
2 ^3B2u -198.7544934745
3 ^3B2u -198.6565830408
1 ^1B1g -199.0575933919
2 ^1B1g -198.5709692986
3 ^1B1g -198.5241097611
1 ^3B1g -199.0626651337
2 ^3B1g -198.6509950729
3 ^3B1g -198.5474200565
1 ^1B1u -198.9239982037
2 ^1B1u -198.5918219938
3 ^1B1u -198.5776245518
1 ^3B1u -199.2851712506
2 ^3B1u -199.0447847567
3 ^3B1u -199.0435164138
1 ^1B2g -199.2453213341
2 ^1B2g -198.7455626819
3 ^1B2g -198.6831041662
1 ^3B2g -199.2623634023
2 ^3B2g -198.8217324069
3 ^3B2g -198.7009168637
1 ^1B3g -199.2453213341
2 ^1B3g -198.7455626819
3 ^1B3g -198.6831041662
1 ^3B3g -199.2623634023
2 ^3B3g -198.8217324069
3 ^3B3g -198.7009168637
1 ^1Au -199.0465678574
2 ^1Au -198.5918221598
3 ^1Au -198.5841116571
1 ^3Au -199.0447846092
2 ^3Au -198.6688233644
3 ^3Au -198.6020637292
Total SCF energy: -198.7184163839
Total RSTAR energy: -199.3902708466
Total CC3 energy: -199.4206716184
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1874566 | 5.10095 | 41141.957 | 0.07 |
| ^1Ag | 2 | 0.1928357 | 5.24733 | 42322.547 | 0.11 |
| ^1Ag | 3 | 0.5611670 | 15.27013 | 123161.924 | 9.86 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7970921 | 21.68998 | 174941.496 | 90.93 |
| ^3Ag | 2 | 0.8074755 | 21.97253 | 177220.385 | 72.63 |
| ^3Ag | 3 | 0.8180444 | 22.26012 | 179539.982 | 89.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0833375 | 2.26773 | 18290.475 | 83.47 |
| ^1B3u | 2 | 0.5583527 | 15.19355 | 122544.252 | 13.23 |
| ^1B3u | 3 | 0.7621257 | 20.73850 | 167267.257 | 90.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0553755 | 1.50684 | 12153.525 | 96.57 |
| ^3B3u | 2 | 0.4887392 | 13.29927 | 107265.846 | 25.80 |
| ^3B3u | 3 | 0.7280404 | 19.81099 | 159786.398 | 96.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0833375 | 2.26773 | 18290.475 | 83.47 |
| ^1B2u | 2 | 0.5583527 | 15.19355 | 122544.252 | 13.23 |
| ^1B2u | 3 | 0.7621257 | 20.73850 | 167267.257 | 90.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0553755 | 1.50684 | 12153.525 | 96.57 |
| ^3B2u | 2 | 0.4887392 | 13.29927 | 107265.846 | 25.80 |
| ^3B2u | 3 | 0.7280404 | 19.81099 | 159786.398 | 96.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1874568 | 5.10096 | 41142.006 | 0.04 |
| ^1B1g | 2 | 0.5705413 | 15.52522 | 125219.341 | 0.12 |
| ^1B1g | 3 | 0.8206134 | 22.33003 | 180103.812 | 0.23 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1796895 | 4.88960 | 39437.280 | 0.14 |
| ^3B1g | 2 | 0.4928871 | 13.41214 | 108176.214 | 0.34 |
| ^3B1g | 3 | 0.8072646 | 21.96679 | 177174.092 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4468884 | 12.16045 | 98080.660 | 89.79 |
| ^1B1u | 2 | 0.5529469 | 15.04645 | 121357.826 | 0.13 |
| ^1B1u | 3 | 0.6225385 | 16.94013 | 136631.400 | 7.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1188056 | 3.23286 | 26074.813 | 99.42 |
| ^3B1u | 2 | 0.2034376 | 5.53582 | 44649.398 | 0.17 |
| ^3B1u | 3 | 0.2049473 | 5.57690 | 44980.743 | 0.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1267274 | 3.44843 | 27813.443 | 72.64 |
| ^1B2g | 2 | 0.5121272 | 13.93569 | 112398.926 | 23.68 |
| ^1B2g | 3 | 0.7040454 | 19.15805 | 154520.099 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1185029 | 3.22463 | 26008.376 | 93.78 |
| ^3B2g | 2 | 0.4281262 | 11.64991 | 93962.849 | 44.43 |
| ^3B2g | 3 | 0.6865671 | 18.68244 | 150684.060 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1267274 | 3.44843 | 27813.443 | 72.64 |
| ^1B3g | 2 | 0.5121272 | 13.93569 | 112398.926 | 23.68 |
| ^1B3g | 3 | 0.7040454 | 19.15805 | 154520.099 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1185029 | 3.22463 | 26008.376 | 93.78 |
| ^3B3g | 2 | 0.4281262 | 11.64991 | 93962.849 | 44.43 |
| ^3B3g | 3 | 0.6865671 | 18.68244 | 150684.060 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2016093 | 5.48607 | 44248.116 | 0.04 |
| ^1Au | 2 | 0.5529450 | 15.04640 | 121357.409 | 0.13 |
| ^1Au | 3 | 0.8017532 | 21.81681 | 175964.486 | 70.18 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2034371 | 5.53580 | 44649.274 | 0.17 |
| ^3Au | 2 | 0.4694608 | 12.77468 | 103034.732 | 0.31 |
| ^3Au | 3 | 0.7766383 | 21.13340 | 170452.393 | 0.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.2332150659
2 ^1Ag -199.2278359043
3 ^1Ag -198.8595045966
1 ^3Ag -198.6235795062
2 ^3Ag -198.6131961254
3 ^3Ag -198.6026272596
1 ^1B3u -199.3373340808
2 ^1B3u -198.8623189191
3 ^1B3u -198.6585459124
1 ^3B3u -199.3652960848
2 ^3B3u -198.9319324601
3 ^3B3u -198.6926312148
1 ^1B2u -199.3373340808
2 ^1B2u -198.8623189191
3 ^1B2u -198.6585459124
1 ^3B2u -199.3652960848
2 ^3B2u -198.9319324601
3 ^3B2u -198.6926312148
1 ^1B1g -199.2332148426
2 ^1B1g -198.8501303155
3 ^1B1g -198.6000582628
1 ^3B1g -199.2409821488
2 ^3B1g -198.9277845151
3 ^3B1g -198.6134070492
1 ^1B1u -198.9737832463
2 ^1B1u -198.8677246734
3 ^1B1u -198.7981331464
1 ^3B1u -199.3018660297
2 ^3B1u -199.2172339912
3 ^3B1u -199.2157242734
1 ^1B2g -199.2939442467
2 ^1B2g -198.9085444261
3 ^1B2g -198.7166262357
1 ^3B2g -199.3021687371
2 ^3B2g -198.9925453710
3 ^3B2g -198.7341045182
1 ^1B3g -199.2939442467
2 ^1B3g -198.9085444261
3 ^1B3g -198.7166262357
1 ^3B3g -199.3021687371
2 ^3B3g -198.9925453710
3 ^3B3g -198.7341045182
1 ^1Au -199.2190623638
2 ^1Au -198.8677265706
3 ^1Au -198.6189184215
1 ^3Au -199.2172345554
2 ^3Au -198.9512108333
3 ^3Au -198.6440333643
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 191275.731 47881.632
Date and time (Linux) : Fri Jan 24 07:02:54 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 53 hours 7 minutes 59 seconds
Total wall time used in DALTON: 13 hours 18 minutes 3 seconds
Date and time (Linux) : Fri Jan 24 07:02:54 2020
Host name : nazare053.cluster
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