loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

16189 lines
668 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:06:08 2020
Host name : nazare085.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 1.30000000 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 1.3000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
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: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.981920 0.000000 1.000000 0.000000
IC 17.981920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28104.84 MHz ( 0.937477 cm-1)
@ Nuclear repulsion energy : 31.153846153846 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.64 seconds
Total CPU time used in HERMIT: 2.84 seconds
Total wall time used in HERMIT: 0.72 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
-26.386051 -1.806110 -0.790261
Huckel EHT eigenvalues for symmetry : 2
-0.804982
Huckel EHT eigenvalues for symmetry : 3
-0.804982
Huckel EHT eigenvalues for symmetry : 5
-26.386099 -1.446408 -0.555470
Huckel EHT eigenvalues for symmetry : 6
-0.655018
Huckel EHT eigenvalues for symmetry : 7
-0.655018
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -198.632927770 2.29D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001275
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.764835038 4.75D-01 -1.32D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999151
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.771919500 9.72D-02 -7.08D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001267
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.772619731 3.59D-02 -7.00D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000366
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.772681996 7.13D-03 -6.23D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000656
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.772684550 7.93D-04 -2.55D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000604
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.772684594 8.89D-05 -4.40D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000607
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.772684594 9.40D-06 -5.75D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000607
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.772684594 7.94D-07 -7.93D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.772684594493 7.94D-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 -26.42463586 -1.78322394 -0.76496627 0.45549929 0.65262016
1.42495063 1.96445052 1.98967096 2.32439542 4.08866737
4.10657314 5.07805507 5.20293903 5.27957692 6.49281056
10.94942040 11.53488067 11.71986414 11.91054410 14.38178769
14.65500622 14.89366119 14.99798457
2 B3u -0.81852670 0.55213241 1.42722453 2.07732547 4.12319604
4.39636826 5.11796029 5.44025861 11.29770422 11.80007739
14.29481289 14.78244813 15.11680378 15.40223662 31.28301274
33.85567002
3 B2u -0.81852670 0.55213241 1.42722453 2.07732547 4.12319604
4.39636826 5.11796029 5.44025861 11.29770422 11.80007739
14.29481289 14.78244813 15.11680378 15.40223662 31.28301274
33.85567002
4 B1g 1.42495063 4.10657314 5.20293903 11.53488067 11.91054410
14.89366119 14.99798457 31.19380922
5 B1u -26.42436720 -1.48724945 0.11516970 0.53550628 0.90948061
1.73958590 2.01437343 2.35442496 3.45814559 4.95721583
5.07210451 5.37199691 5.40010329 6.24860705 7.69353679
11.34284939 11.92265818 12.26243591 12.95699843 14.42343456
14.91037197 15.47403755
6 B2g -0.65879558 0.66426451 2.12576016 2.37804249 4.58222752
5.23250207 5.36659901 6.23285956 11.95471941 12.89305290
14.40667357 14.96586629 15.21020709 16.35174261 31.58783479
34.19297953
7 B3g -0.65879558 0.66426451 2.12576016 2.37804249 4.58222752
5.23250207 5.36659901 6.23285956 11.95471941 12.89305290
14.40667357 14.96586629 15.21020709 16.35174261 31.58783480
34.19297953
8 Au 1.73958590 4.95721583 5.40010329 11.92265818 12.26243591
14.91037197 15.47403755 31.37724382
E(LUMO) : 0.11516970 au (symmetry 5)
- E(HOMO) : -0.65879558 au (symmetry 6)
------------------------------------------
gap : 0.77396528 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.636 0.345
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.772684594493
@ Nuclear repulsion: 31.153846153846
@ Electronic energy: -229.926530748339
@ Final gradient norm: 0.000000794391
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0063 0.0034 0.0879 0.0236 -0.0000 -0.2035
2 F :s 0.0044 0.6448 0.1747 0.0601 0.0534 -0.0000 -1.2554
3 F :s -0.0001 0.0018 -0.0080 -0.8694 -0.2380 -0.0000 1.9813
4 F :s -0.0015 0.0039 -0.0030 0.0470 -0.0119 0.0000 -2.3325
5 F :s -0.0018 -0.0352 0.1132 3.1005 0.5108 0.0000 -2.8680
6 F :pz -0.0051 -0.0947 0.6369 -0.0962 0.2250 0.0000 -0.1264
7 F :pz 0.0025 -0.0055 -0.0059 0.1096 -0.5964 -0.0000 -0.4976
8 F :pz 0.0032 0.0072 0.0220 -0.5405 2.7249 0.0000 2.3287
9 F :pz 0.0012 0.0149 -0.0180 0.2975 -1.3617 -0.0000 -0.3964
10 F :dxx -0.0006 0.0013 0.0008 -0.0318 -0.0067 -0.0037 0.0652
11 F :dyy -0.0006 0.0013 0.0008 -0.0318 -0.0067 0.0037 0.0652
12 F :dzz -0.0001 0.0021 -0.0028 -0.0329 -0.0129 -0.0000 0.0658
13 F :dxx 0.0012 -0.0019 -0.0001 -0.0598 -0.0176 -0.0268 0.1320
14 F :dyy 0.0012 -0.0019 -0.0001 -0.0598 -0.0176 0.0268 0.1320
15 F :dzz -0.0008 0.0005 -0.0022 -0.0587 -0.0071 0.0000 0.1649
16 F :dxx 0.0000 0.0007 -0.0049 -0.5726 -0.1598 -0.3476 0.9930
17 F :dyy 0.0000 0.0007 -0.0049 -0.5726 -0.1598 0.3476 0.9930
18 F :dzz 0.0001 0.0077 -0.0237 -0.5767 -0.1678 -0.0000 1.2106
19 F :fxxz -0.0001 0.0001 -0.0002 0.0029 -0.0138 -0.0007 -0.0106
20 F :fyyz -0.0001 0.0001 -0.0002 0.0029 -0.0138 0.0007 -0.0106
21 F :fzzz -0.0001 -0.0002 0.0007 0.0029 -0.0128 0.0000 -0.0118
22 F :fxxz -0.0002 -0.0004 -0.0028 0.0560 -0.2835 0.0091 -0.2496
23 F :fyyz -0.0002 -0.0004 -0.0028 0.0560 -0.2835 -0.0091 -0.2496
24 F :fzzz -0.0002 -0.0031 0.0015 0.0565 -0.2819 -0.0000 -0.2347
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0026 0.0073 0.0250
26 F :g500 -0.0003 0.0004 0.0002 -0.0212 -0.0052 0.0000 0.0501
27 F :g500 -0.0001 0.0006 -0.0002 -0.0204 -0.0041 0.0068 0.0429
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0026 -0.0073 0.0250
29 F :g500 -0.0001 0.0006 -0.0002 -0.0204 -0.0041 -0.0068 0.0429
30 F :g500 0.0000 0.0007 -0.0009 -0.0109 -0.0050 -0.0000 0.0189
Orbital 8 9 10 11 12 13
1 F :s 0.1230 0.0172 -0.0696 -0.0000 -0.3840 0.0000
2 F :s 0.6132 0.1814 0.0221 -0.0000 -0.8508 0.0000
3 F :s -1.2344 -0.2151 1.2621 0.0000 5.1068 -0.0000
4 F :s 1.0004 0.5457 -2.2763 -0.0000 -8.2656 0.0000
5 F :s 2.2146 -0.1221 -0.4532 0.0000 -2.6693 0.0000
6 F :pz -0.0933 -0.7160 -0.5249 0.0000 0.2960 0.0000
7 F :pz -0.7999 -1.5978 0.5220 -0.0000 -0.5061 -0.0000
8 F :pz 3.4779 6.3973 -2.0415 0.0000 2.7217 -0.0000
9 F :pz -0.8573 -0.5735 0.2466 -0.0000 -0.2901 0.0000
10 F :dxx -0.0424 -0.0043 0.0560 -0.0011 0.1561 0.0737
11 F :dyy -0.0424 -0.0043 0.0560 0.0011 0.1561 -0.0737
12 F :dzz -0.0429 -0.0064 -0.0164 0.0000 0.1727 -0.0000
13 F :dxx -0.1204 -0.0067 0.0724 -0.0075 0.3866 0.0224
14 F :dyy -0.1204 -0.0067 0.0724 0.0075 0.3866 -0.0224
15 F :dzz -0.0043 -0.0249 0.1621 0.0000 0.3528 0.0000
16 F :dxx -0.9394 0.0090 0.1674 -0.0420 1.3493 -0.2329
17 F :dyy -0.9394 0.0090 0.1674 0.0420 1.3493 0.2329
18 F :dzz -0.2965 -0.2273 0.4831 0.0000 1.3247 -0.0000
19 F :fxxz -0.0147 -0.0284 0.0236 0.0337 -0.0296 0.0006
20 F :fyyz -0.0147 -0.0284 0.0236 -0.0337 -0.0296 -0.0006
21 F :fzzz -0.0182 -0.0274 0.0136 0.0000 -0.0258 0.0000
22 F :fxxz -0.3810 -0.6997 0.2091 -0.3464 -0.3807 -0.0183
23 F :fyyz -0.3810 -0.6997 0.2091 0.3464 -0.3807 0.0183
24 F :fzzz -0.3627 -0.7347 0.4391 -0.0000 -0.4329 0.0000
25 F :g500 -0.0102 -0.0048 0.0291 -0.0003 0.0547 0.0477
26 F :g500 -0.0205 -0.0096 0.0583 0.0000 0.1095 0.0000
27 F :g500 -0.0318 0.0021 0.0022 0.0055 0.1166 0.0501
28 F :g500 -0.0102 -0.0048 0.0291 0.0003 0.0547 -0.0477
29 F :g500 -0.0318 0.0021 0.0022 -0.0055 0.1166 -0.0501
30 F :g500 -0.0256 0.0015 -0.0239 0.0000 0.0654 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6843 0.3372 -0.1785 -0.7085 0.1114 -0.0000 -0.5794
2 F :px -0.0057 -0.5029 -0.1055 -1.6166 -0.3393 -0.0000 1.2579
3 F :px 0.0023 2.3857 0.4607 6.9691 1.6735 0.0000 -6.8335
4 F :px -0.0219 -1.0877 -0.0482 -0.6717 -0.2187 -0.0000 0.6658
5 F :dxz -0.0018 -0.0003 -0.0091 0.0018 0.0416 -0.0000 0.0221
6 F :dxz -0.0030 -0.0027 -0.0596 0.0098 -0.0387 -0.0000 0.0199
7 F :dxz -0.0120 -0.0232 -0.6176 0.1526 -0.2113 0.0000 -0.1036
8 F :fxxx 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 0.0140 0.0706
9 F :fxyy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 -0.0421 0.0706
10 F :fxzz 0.0008 -0.0113 0.0009 -0.0323 0.0176 -0.0000 0.0775
11 F :fxxx -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 -0.1493 1.0437
12 F :fxyy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 0.4479 1.0437
13 F :fxzz 0.0033 -0.2515 -0.0618 -0.7606 -0.6210 -0.0000 0.9593
14 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 0.0015 0.0136
15 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 -0.0044 0.0136
16 F :g500 -0.0006 0.0009 0.0122 -0.0017 0.0386 -0.0000 0.0105
Orbital 8 9 10 11
1 F :px 0.0326 0.3502 -0.0000 5.2992
2 F :px -0.0521 -0.2849 0.0000 -2.5159
3 F :px 0.4856 0.1370 0.0000 -5.7991
4 F :px -0.0425 -0.1075 0.0000 -1.0770
5 F :dxz 0.1479 0.0019 0.0000 -0.0222
6 F :dxz 0.0299 0.2835 -0.0000 0.3024
7 F :dxz -0.4416 -0.0091 -0.0000 -0.0003
8 F :fxxx -0.0072 0.0037 -0.0014 0.0518
9 F :fxyy -0.0072 0.0037 0.0041 0.0518
10 F :fxzz -0.0138 0.0052 0.0000 0.0151
11 F :fxxx -0.1232 -0.0278 -0.0024 0.5634
12 F :fxyy -0.1232 -0.0278 0.0072 0.5634
13 F :fxzz 0.0454 -0.0769 -0.0000 0.5671
14 F :g500 0.0881 0.1284 -0.1440 -0.0516
15 F :g500 0.0881 0.1284 0.4319 -0.0516
16 F :g500 0.1050 -0.2406 -0.0000 -0.0196
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6843 0.3372 -0.1785 -0.7085 0.1114 0.0000 -0.5794
2 F :py -0.0057 -0.5029 -0.1055 -1.6166 -0.3393 -0.0000 1.2579
3 F :py 0.0023 2.3857 0.4607 6.9691 1.6735 0.0000 -6.8335
4 F :py -0.0219 -1.0877 -0.0482 -0.6717 -0.2187 -0.0000 0.6658
5 F :dyz -0.0018 -0.0003 -0.0091 0.0018 0.0416 0.0000 0.0221
6 F :dyz -0.0030 -0.0027 -0.0596 0.0098 -0.0387 -0.0000 0.0199
7 F :dyz -0.0120 -0.0232 -0.6176 0.1526 -0.2113 0.0000 -0.1036
8 F :fxxy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 -0.0421 0.0706
9 F :fyyy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 0.0140 0.0706
10 F :fyzz 0.0008 -0.0113 0.0009 -0.0323 0.0176 -0.0000 0.0775
11 F :fxxy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 0.4479 1.0437
12 F :fyyy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 -0.1493 1.0437
13 F :fyzz 0.0033 -0.2515 -0.0618 -0.7606 -0.6210 -0.0000 0.9593
14 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 -0.0044 0.0136
15 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 0.0015 0.0136
16 F :g500 -0.0006 0.0009 0.0122 -0.0017 0.0386 0.0000 0.0105
Orbital 8 9 10 11
1 F :py 0.0326 0.3502 0.0000 5.2992
2 F :py -0.0521 -0.2849 -0.0000 -2.5159
3 F :py 0.4856 0.1370 -0.0000 -5.7991
4 F :py -0.0425 -0.1075 -0.0000 -1.0770
5 F :dyz 0.1479 0.0019 0.0000 -0.0222
6 F :dyz 0.0299 0.2835 -0.0000 0.3024
7 F :dyz -0.4416 -0.0091 -0.0000 -0.0003
8 F :fxxy -0.0072 0.0037 0.0041 0.0518
9 F :fyyy -0.0072 0.0037 -0.0014 0.0518
10 F :fyzz -0.0138 0.0052 0.0000 0.0151
11 F :fxxy -0.1232 -0.0278 0.0072 0.5634
12 F :fyyy -0.1232 -0.0278 -0.0024 0.5634
13 F :fyzz 0.0454 -0.0769 0.0000 0.5671
14 F :g500 0.0881 0.1284 0.4319 -0.0516
15 F :g500 0.0881 0.1284 -0.1440 -0.0516
16 F :g500 0.1050 -0.2406 0.0000 -0.0196
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0074 0.0023 0.1474 -0.0114 -0.0000 -0.1802 -0.0195
2 F :dxy 0.0537 0.0151 0.0448 0.0372 0.0000 3.9773 0.5508
3 F :dxy 0.6951 0.0839 -0.4657 -0.0186 -0.0000 0.1085 -0.0115
4 F :fxyz 0.0014 -0.0673 0.0012 0.0273 0.0000 -0.1167 0.7984
5 F :fxyz -0.0181 0.6927 -0.0366 0.0392 0.0000 0.0527 -0.3136
6 F :g500 -0.0146 0.0006 0.0955 -0.0796 -0.2041 -0.5043 -0.0642
7 F :g500 -0.0146 0.0006 0.0955 -0.0796 0.2041 -0.5043 -0.0642
8 F :g500 -0.0137 -0.0111 0.1003 0.4531 0.0000 -0.5007 -0.0964
Orbital 8
1 F :dxy -3.7852
2 F :dxy 15.3321
3 F :dxy -0.4313
6 F :g500 -1.6349
7 F :g500 -1.6349
8 F :g500 -1.6411
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0041 0.0013 0.0371 0.0908 -0.0000 -0.1101
2 F :s 0.0042 0.7064 -0.2389 0.0421 0.1381 -0.0000 -0.6539
3 F :s -0.0002 0.0092 -0.0143 -0.3315 -1.1412 0.0000 1.0373
4 F :s -0.0013 0.0024 0.0394 0.2114 -1.0891 -0.0000 -1.3677
5 F :s -0.0014 0.0095 -0.4751 0.0638 9.0965 -0.0000 -0.2620
6 F :pz -0.0050 0.1034 0.6934 -0.4035 0.0900 0.0000 -0.6575
7 F :pz 0.0029 -0.0007 0.0498 0.3151 -0.2459 0.0000 -0.7603
8 F :pz 0.0019 -0.0142 -0.2527 -1.6714 1.1831 -0.0000 3.7429
9 F :pz 0.0010 -0.0131 0.5182 1.5861 -2.9068 0.0000 -1.0693
10 F :dxx -0.0005 0.0022 -0.0020 -0.0131 -0.0340 -0.0028 0.0348
11 F :dyy -0.0005 0.0022 -0.0020 -0.0131 -0.0340 0.0028 0.0348
12 F :dzz -0.0001 0.0005 0.0001 -0.0132 -0.0360 0.0000 0.0349
13 F :dxx 0.0013 -0.0008 -0.0020 -0.0232 -0.0784 -0.0373 0.0677
14 F :dyy 0.0013 -0.0008 -0.0020 -0.0232 -0.0784 0.0373 0.0677
15 F :dzz -0.0008 -0.0003 0.0020 -0.0172 -0.0981 0.0000 0.0813
16 F :dxx 0.0000 0.0049 0.0035 -0.1534 -1.0085 -0.3994 0.3890
17 F :dyy 0.0000 0.0049 0.0035 -0.1534 -1.0085 0.3994 0.3890
18 F :dzz 0.0003 -0.0000 -0.0004 -0.2989 -0.9163 0.0000 1.0486
19 F :fxxz -0.0001 -0.0000 0.0022 0.0119 -0.0053 0.0010 -0.0290
20 F :fyyz -0.0001 -0.0000 0.0022 0.0119 -0.0053 -0.0010 -0.0290
21 F :fzzz -0.0001 0.0002 0.0022 0.0088 -0.0037 0.0000 -0.0217
22 F :fxxz -0.0000 0.0006 0.0288 0.1666 -0.1122 -0.0082 -0.4046
23 F :fyyz -0.0000 0.0006 0.0288 0.1666 -0.1122 0.0082 -0.4046
24 F :fzzz -0.0001 0.0012 0.0315 0.1852 -0.1238 0.0000 -0.4585
25 F :g500 -0.0002 0.0004 -0.0005 -0.0049 -0.0114 0.0084 0.0151
26 F :g500 -0.0003 0.0009 -0.0010 -0.0098 -0.0228 0.0000 0.0302
27 F :g500 -0.0001 0.0006 -0.0002 -0.0059 -0.0274 0.0080 0.0160
28 F :g500 -0.0002 0.0004 -0.0005 -0.0049 -0.0114 -0.0084 0.0151
29 F :g500 -0.0001 0.0006 -0.0002 -0.0059 -0.0274 -0.0080 0.0160
30 F :g500 0.0000 0.0001 0.0001 -0.0035 -0.0127 0.0000 0.0075
Orbital 8 9 10 11 12
1 F :s 0.2025 0.0567 -0.0000 0.1589 -0.3567
2 F :s 1.1644 0.3005 -0.0000 0.2741 -0.8273
3 F :s -2.4027 -1.2211 0.0000 -2.1041 5.7650
4 F :s 0.9775 1.3311 -0.0000 3.6267 -7.9982
5 F :s 9.4594 -0.0680 -0.0000 0.0190 -7.3510
6 F :pz -0.1640 0.0416 -0.0000 -0.3005 0.0493
7 F :pz -0.3308 -3.6204 0.0000 0.6398 0.3495
8 F :pz 1.5801 14.2586 0.0000 -4.5732 -2.1764
9 F :pz -2.2775 0.0536 0.0000 0.9329 1.4884
10 F :dxx -0.0705 -0.0312 -0.0300 -0.0867 0.1326
11 F :dyy -0.0705 -0.0312 0.0300 -0.0867 0.1326
12 F :dzz -0.0651 -0.0012 0.0000 -0.0284 0.2015
13 F :dxx -0.1906 -0.0456 -0.0093 -0.1696 0.4220
14 F :dyy -0.1906 -0.0456 0.0093 -0.1696 0.4220
15 F :dzz -0.1643 -0.2227 0.0000 -0.1118 0.5200
16 F :dxx -1.8600 -0.3198 0.0572 -0.3660 2.0761
17 F :dyy -1.8600 -0.3198 -0.0572 -0.3660 2.0761
18 F :dzz -1.1892 -2.3091 0.0000 -0.9053 1.5376
19 F :fxxz -0.0093 -0.0251 -0.0272 0.0688 0.0221
20 F :fyyz -0.0093 -0.0251 0.0272 0.0688 0.0221
21 F :fzzz -0.0048 -0.0249 0.0000 0.0549 0.0106
22 F :fxxz -0.1557 -1.3711 0.3575 0.6996 0.2756
23 F :fyyz -0.1557 -1.3711 -0.3575 0.6996 0.2756
24 F :fzzz -0.1834 -1.3975 -0.0000 0.7861 0.3058
25 F :g500 -0.0223 -0.0202 -0.0201 -0.0358 0.0444
26 F :g500 -0.0447 -0.0405 -0.0000 -0.0717 0.0888
27 F :g500 -0.0585 -0.0075 -0.0140 -0.0261 0.1421
28 F :g500 -0.0223 -0.0202 0.0201 -0.0358 0.0444
29 F :g500 -0.0585 -0.0075 0.0140 -0.0261 0.1421
30 F :g500 -0.0289 0.0132 0.0000 -0.0018 0.0818
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7495 -0.3054 -0.4669 0.4633 0.0000 0.6400 0.1298
2 F :px -0.0033 0.5726 -1.1765 1.4842 -0.0000 -1.5694 -0.0514
3 F :px -0.0041 -2.6511 5.0722 -6.1543 0.0000 7.9655 0.1291
4 F :px 0.0160 1.6815 -1.0716 0.4935 -0.0000 -0.9646 0.1617
5 F :dxz 0.0000 0.0024 0.0007 -0.0042 0.0000 -0.0119 0.1602
6 F :dxz -0.0002 0.0021 0.0815 0.0784 0.0000 -0.0055 -0.0071
7 F :dxz 0.0019 -0.0088 0.7642 0.8323 -0.0000 -0.0345 -0.5975
8 F :fxxx 0.0002 0.0125 -0.0220 0.0238 0.0134 -0.0740 -0.0036
9 F :fxyy 0.0002 0.0125 -0.0220 0.0238 -0.0402 -0.0740 -0.0036
10 F :fxzz 0.0007 0.0119 -0.0220 0.0249 -0.0000 -0.0736 0.0053
11 F :fxxx 0.0003 0.2734 -0.5445 0.6580 -0.1522 -1.1585 -0.0004
12 F :fxyy 0.0003 0.2734 -0.5445 0.6580 0.4567 -1.1585 -0.0004
13 F :fxzz 0.0011 0.2712 -0.5351 0.6709 -0.0000 -1.1247 -0.1866
14 F :g500 0.0000 0.0013 -0.0171 -0.0188 -0.0005 -0.0054 0.1045
15 F :g500 0.0000 0.0013 -0.0171 -0.0188 0.0016 -0.0054 0.1045
16 F :g500 0.0001 0.0014 -0.0146 -0.0153 0.0000 -0.0094 0.0913
Orbital 8 9 10 11
1 F :px 0.0015 0.0000 1.0338 5.1343
2 F :px 0.6106 -0.0000 -0.4794 -2.3359
3 F :px -2.2541 -0.0000 -1.3165 -5.9750
4 F :px -0.0753 -0.0000 -0.2353 -0.9412
5 F :dxz -0.0806 0.0000 0.0050 0.0173
6 F :dxz 0.0773 -0.0000 0.1884 -0.5425
7 F :dxz 1.0436 0.0000 0.2252 -0.0439
8 F :fxxx -0.0054 0.0037 0.0537 0.0221
9 F :fxyy -0.0054 -0.0111 0.0537 0.0221
10 F :fxzz 0.0425 0.0000 -0.1134 0.1029
11 F :fxxx 0.3944 0.0005 0.1336 0.5900
12 F :fxyy 0.3944 -0.0015 0.1336 0.5900
13 F :fxzz -0.3954 0.0000 0.0414 0.5892
14 F :g500 -0.0491 -0.1446 -0.1895 0.0953
15 F :g500 -0.0491 0.4339 -0.1895 0.0953
16 F :g500 -0.0719 0.0000 0.1822 0.0368
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7495 -0.3054 -0.4669 0.4633 0.0000 0.6400 0.1298
2 F :py -0.0033 0.5726 -1.1765 1.4842 -0.0000 -1.5694 -0.0514
3 F :py -0.0041 -2.6511 5.0722 -6.1543 0.0000 7.9655 0.1291
4 F :py 0.0160 1.6815 -1.0716 0.4935 -0.0000 -0.9646 0.1617
5 F :dyz 0.0000 0.0024 0.0007 -0.0042 -0.0000 -0.0119 0.1602
6 F :dyz -0.0002 0.0021 0.0815 0.0784 0.0000 -0.0055 -0.0071
7 F :dyz 0.0019 -0.0088 0.7642 0.8323 -0.0000 -0.0345 -0.5975
8 F :fxxy 0.0002 0.0125 -0.0220 0.0238 -0.0402 -0.0740 -0.0036
9 F :fyyy 0.0002 0.0125 -0.0220 0.0238 0.0134 -0.0740 -0.0036
10 F :fyzz 0.0007 0.0119 -0.0220 0.0249 -0.0000 -0.0736 0.0053
11 F :fxxy 0.0003 0.2734 -0.5445 0.6580 0.4567 -1.1585 -0.0004
12 F :fyyy 0.0003 0.2734 -0.5445 0.6580 -0.1522 -1.1585 -0.0004
13 F :fyzz 0.0011 0.2712 -0.5351 0.6709 -0.0000 -1.1247 -0.1866
14 F :g500 0.0000 0.0013 -0.0171 -0.0188 0.0016 -0.0054 0.1045
15 F :g500 0.0000 0.0013 -0.0171 -0.0188 -0.0005 -0.0054 0.1045
16 F :g500 0.0001 0.0014 -0.0146 -0.0153 -0.0000 -0.0094 0.0913
Orbital 8 9 10 11
1 F :py 0.0015 0.0000 1.0338 5.1343
2 F :py 0.6106 -0.0000 -0.4794 -2.3359
3 F :py -2.2541 -0.0000 -1.3165 -5.9750
4 F :py -0.0753 -0.0000 -0.2353 -0.9412
5 F :dyz -0.0806 0.0000 0.0050 0.0173
6 F :dyz 0.0773 -0.0000 0.1884 -0.5425
7 F :dyz 1.0436 0.0000 0.2252 -0.0439
8 F :fxxy -0.0054 -0.0111 0.0537 0.0221
9 F :fyyy -0.0054 0.0037 0.0537 0.0221
10 F :fyzz 0.0425 0.0000 -0.1134 0.1029
11 F :fxxy 0.3944 -0.0015 0.1336 0.5900
12 F :fyyy 0.3944 0.0005 0.1336 0.5900
13 F :fyzz -0.3954 0.0000 0.0414 0.5892
14 F :g500 -0.0491 0.4339 -0.1895 0.0953
15 F :g500 -0.0491 -0.1446 -0.1895 0.0953
16 F :g500 -0.0719 0.0000 0.1822 0.0368
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0055 0.0601 0.1474 0.0000 0.0067 -0.1945 0.0442
2 F :dxy 0.0746 0.0186 0.0069 0.0000 -0.0897 4.0222 -0.7056
3 F :dxy 0.7989 -0.1145 -0.5822 -0.0000 0.0473 0.1301 -0.0886
4 F :fxyz -0.0020 0.0543 -0.0268 0.0000 -0.0818 -0.1309 -0.8180
5 F :fxyz 0.0163 -0.7150 0.3622 -0.0000 -0.0351 0.0495 0.4302
6 F :g500 -0.0167 0.0401 0.0935 -0.2042 -0.0700 -0.5094 0.1030
7 F :g500 -0.0167 0.0401 0.0935 0.2042 -0.0700 -0.5094 0.1030
8 F :g500 -0.0160 0.0281 0.1040 -0.0000 0.4740 -0.5098 0.0257
Orbital 8
1 F :dxy -3.7925
2 F :dxy 15.3401
3 F :dxy -0.4761
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6303
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4246
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4244
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.3426233491943833
Iter. 1: Coupled cluster CC2 energy : -199.3425881867516409
Iter. 2: Coupled cluster CC2 energy : -199.3492882078704440
Iter. 3: Coupled cluster CC2 energy : -199.3504804165828261
Iter. 4: Coupled cluster CC2 energy : -199.3503890771212639
Iter. 5: Coupled cluster CC2 energy : -199.3503781587477874
Iter. 6: Coupled cluster CC2 energy : -199.3503876808746043
Iter. 7: Coupled cluster CC2 energy : -199.3503873939982043
Iter. 8: Coupled cluster CC2 energy : -199.3503874016458610
CC2 energy converged to within 0.10D-07 is -199.350387401646
Final 2-norm of the CC vector function: 5.90539396D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7726845945
Total MP2 energy: -199.3426233492
Total CC2 energy: -199.3503874016
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8909964939 24.2452479259
2 0.8951856584 24.3592408897
3 0.9049252574 24.6242688595
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.459390907723332
@@ 1 2 -198.455201743256453
@@ 1 3 -198.445462144280953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0818 %
Double Excitation Contribution : 3.9182 %
||T1||/||T2|| : 4.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.321554 |
| 3 3 | 1 1 | 70 | | -0.321554 |
| 6 6 | 1 1 | 113 | | -0.612495 |
| 7 7 | 1 1 | 128 | | 0.612495 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.045828 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.045828 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.068501 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.068501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1663 %
Double Excitation Contribution : 4.8337 %
||T1||/||T2|| : 4.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.816572 |
| 2 2 | 1 1 | 55 | | 0.322630 |
| 3 3 | 1 1 | 70 | | 0.322630 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.061169 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.068147 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.068147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3052 %
Double Excitation Contribution : 6.6948 %
||T1||/||T2|| : 3.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.446781 |
| 2 2 | 1 1 | 55 | | 0.338265 |
| 3 3 | 1 1 | 70 | | 0.338265 |
| 6 6 | 1 1 | 113 | | 0.494125 |
| 7 7 | 1 1 | 128 | | 0.494125 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.086022 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.086022 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.083879 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.083879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193189
Printed all double excitations greater than 0.051749
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8307351388 22.6054530378
2 0.8688765035 23.6433323680
3 0.8762101283 23.8428904502
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.519652262876662
@@ 1 2 -198.481510898136122
@@ 1 3 -198.474177273330611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8933 %
Double Excitation Contribution (+/-): 0.4855 % / 0.6212 %
||T1||/||T2|| : 9.4530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.237684 |
| 2 2 | 1 1 | 55 | | -0.440901 |
| 3 3 | 1 1 | 70 | | -0.440901 |
| 6 6 | 1 1 | 113 | | 0.493624 |
| 7 7 | 1 1 | 128 | | 0.493624 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023727 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023727 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.024614 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.024614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6953 %
Double Excitation Contribution (+/-): 0.4207 % / 0.8839 %
||T1||/||T2|| : 8.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.443028 |
| 3 3 | 1 1 | 70 | | -0.443028 |
| 6 6 | 1 1 | 113 | | -0.541860 |
| 7 7 | 1 1 | 128 | | 0.541860 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.024049 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026004 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.024049 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7630 %
Double Excitation Contribution (+/-): 0.3801 % / 0.8569 %
||T1||/||T2|| : 8.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.873903 |
| 5 5 | 1 1 | 85 | | -0.406049 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031288 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.027344 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.022707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022244
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1951643938 5.3106933037
2 0.7387603532 20.1026918099
3 0.8044772036 21.8909382760
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.155223007850310
@@ 2 2 -198.611627048450345
@@ 2 3 -198.545910198020096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7965 %
Double Excitation Contribution : 4.2035 %
||T1||/||T2|| : 4.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.960979 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.126672 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.050865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2091 %
Double Excitation Contribution : 5.7909 %
||T1||/||T2|| : 4.0334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.949694 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.119091 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055670 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.048311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194123
Printed all double excitations greater than 0.048129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8370 %
Double Excitation Contribution : 7.1630 %
||T1||/||T2|| : 3.6001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.955279 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.055428 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.166769 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.064388 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.059517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192704
Printed all double excitations greater than 0.053528
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475905719 4.0161437565
2 0.7240054289 19.7011898965
3 0.7878072108 21.4373246966
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.202796829789719
@@ 2 2 -198.626381972722271
@@ 2 3 -198.562580190840691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7989 %
Double Excitation Contribution (+/-): 0.2961 % / 0.9050 %
||T1||/||T2|| : 9.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.972492 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.053645 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.023696 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.024645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0963 %
Double Excitation Contribution (+/-): 0.6717 % / 1.2319 %
||T1||/||T2|| : 7.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.271352 |
| 5 6 | 2 1 | 82 | | 0.930913 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.056078 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8969 %
Double Excitation Contribution (+/-): 1.2102 % / 1.8929 %
||T1||/||T2|| : 5.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.938336 |
| 5 6 | 2 1 | 82 | | -0.236328 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.076830 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.037654 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.038326 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.086272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035231
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1951643938 5.3106933037
2 0.7387603532 20.1026918099
3 0.8044772036 21.8909382760
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.155223007850310
@@ 3 2 -198.611627048450345
@@ 3 3 -198.545910198020096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7965 %
Double Excitation Contribution : 4.2035 %
||T1||/||T2|| : 4.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.960979 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.126672 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.050865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2091 %
Double Excitation Contribution : 5.7909 %
||T1||/||T2|| : 4.0334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.949694 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.119091 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055670 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.048311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.194123
Printed all double excitations greater than 0.048129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8370 %
Double Excitation Contribution : 7.1630 %
||T1||/||T2|| : 3.6001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.955279 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.055428 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.166769 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.064388 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.059517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192704
Printed all double excitations greater than 0.053528
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475905719 4.0161437565
2 0.7240054289 19.7011898965
3 0.7878072108 21.4373246966
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.202796829789747
@@ 3 2 -198.626381972722299
@@ 3 3 -198.562580190840720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7989 %
Double Excitation Contribution (+/-): 0.2961 % / 0.9050 %
||T1||/||T2|| : 9.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.972492 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.053645 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.023696 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.024645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0963 %
Double Excitation Contribution (+/-): 0.6717 % / 1.2319 %
||T1||/||T2|| : 7.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.271352 |
| 5 7 | 2 1 | 90 | | 0.930913 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.056078 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8969 %
Double Excitation Contribution (+/-): 1.2102 % / 1.8929 %
||T1||/||T2|| : 5.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.938336 |
| 5 7 | 2 1 | 90 | | -0.236328 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.076830 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.037654 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.038326 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.086272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035231
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8909723983 24.2445922506
2 0.8909962693 24.2452418135
3 0.9072089123 24.6864102709
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.459415003345526
@@ 4 2 -198.459391132348117
@@ 4 3 -198.443178489359411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0045 %
Double Excitation Contribution : 3.9955 %
||T1||/||T2|| : 4.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.330678 |
| 3 2 | 1 1 | 17 | | -0.331580 |
| 6 7 | 1 1 | 70 | | -0.605880 |
| 7 6 | 1 1 | 55 | | 0.607575 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.067054 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.067243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195964
Printed all double excitations greater than 0.039978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7113 %
Double Excitation Contribution : 4.2887 %
||T1||/||T2|| : 4.7241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.318743 |
| 3 2 | 1 1 | 17 | | -0.323088 |
| 6 7 | 1 1 | 70 | | 0.607329 |
| 7 6 | 1 1 | 55 | | 0.615281 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.067931 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.068809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8525 %
Double Excitation Contribution : 8.1475 %
||T1||/||T2|| : 3.3576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.600204 |
| 3 2 | 1 1 | 17 | | 0.600262 |
| 6 7 | 1 1 | 70 | | 0.312310 |
| 7 6 | 1 1 | 55 | | 0.312303 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071628 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.071634 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.121231 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.121224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191679
Printed all double excitations greater than 0.057088
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8688763218 23.6433274235
2 0.8913243820 24.2541702151
3 0.9060766736 24.6556004882
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.481511079841852
@@ 4 2 -198.459063019616451
@@ 4 3 -198.444310728074555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6953 %
Double Excitation Contribution (+/-): 0.4207 % / 0.8839 %
||T1||/||T2|| : 8.6975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.443020 |
| 3 2 | 1 1 | 17 | | -0.443029 |
| 6 7 | 1 1 | 70 | | 0.541862 |
| 7 6 | 1 1 | 55 | | 0.541863 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.024052 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026007 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.024051 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4832 %
Double Excitation Contribution (+/-): 0.4814 % / 1.0354 %
||T1||/||T2|| : 8.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.340856 |
| 3 2 | 1 1 | 17 | | 0.340874 |
| 6 7 | 1 1 | 70 | | 0.611530 |
| 7 6 | 1 1 | 55 | | -0.611524 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.031246 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.033693 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.031244 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.033691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4291 %
Double Excitation Contribution (+/-): 1.4320 % / 2.1389 %
||T1||/||T2|| : 5.1966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.536416 |
| 3 2 | 1 1 | 17 | | 0.536554 |
| 6 7 | 1 1 | 70 | | 0.438827 |
| 7 6 | 1 1 | 55 | | 0.438928 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.054091 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.054076 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.040238 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.043006 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.040249 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.043017 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.058782 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.058766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037794
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5687263287 15.4758306399
2 0.7671208510 20.8744202109
3 0.8293056661 22.5665551072
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.781661072970365
@@ 5 2 -198.583266550687341
@@ 5 3 -198.521081735564138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6028 %
Double Excitation Contribution : 3.3972 %
||T1||/||T2|| : 5.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.273638 |
| 3 7 | 1 1 | 129 | | -0.273638 |
| 5 1 | 1 2 | 29 | | 0.881742 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7314 %
Double Excitation Contribution : 5.2686 %
||T1||/||T2|| : 4.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.686128 |
| 3 7 | 1 1 | 129 | | -0.686128 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.091557 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.091557 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.070454 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.070454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194660
Printed all double excitations greater than 0.045907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7520 %
Double Excitation Contribution : 6.2480 %
||T1||/||T2|| : 3.8736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.598648 |
| 3 7 | 1 1 | 129 | | 0.598648 |
| 5 1 | 1 2 | 29 | | 0.333820 |
| 5 1 | 2 2 | 30 | | 0.264312 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.098994 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.098994 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.066008 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.054397 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.054397 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193651
Printed all double excitations greater than 0.049992
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3054809779 8.3125602583
2 0.7329095773 19.9434840993
3 0.7542497259 20.5241790804
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.044906423753218
@@ 5 2 -198.617477824336561
@@ 5 3 -198.596137675794125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4934 %
Double Excitation Contribution (+/-): 0.1333 % / 0.3733 %
||T1||/||T2|| : 14.0135
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 | | 0.969264 |
| 5 1 | 2 2 | 30 | | -0.219104 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014911 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3066 %
Double Excitation Contribution (+/-): 0.7265 % / 0.9669 %
||T1||/||T2|| : 7.6193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.686584 |
| 3 7 | 1 1 | 129 | | 0.686584 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.044058 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.044058 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.039339 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.039339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0785 %
Double Excitation Contribution (+/-): 0.7094 % / 1.2121 %
||T1||/||T2|| : 7.1444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.695574 |
| 3 7 | 1 1 | 129 | | 0.695574 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.045285 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045285 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.028806 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.028806 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.042119 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.042119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027724
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3379885756 9.1971369889
2 0.6605380776 17.9741554151
3 0.8506988237 23.1486925393
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.012398826057904
@@ 6 2 -198.689849324039017
@@ 6 3 -198.499688577921887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3549 %
Double Excitation Contribution : 5.6451 %
||T1||/||T2|| : 4.0883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.954619 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159696 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.060471 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.054140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194273
Printed all double excitations greater than 0.047519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5161 %
Double Excitation Contribution : 5.4839 %
||T1||/||T2|| : 4.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.962008 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.053075 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126654 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.058200 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.048894 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2355 %
Double Excitation Contribution : 4.7645 %
||T1||/||T2|| : 4.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.906408 |
| 5 2 | 2 1 | 32 | | -0.337887 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.047724 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.104582 |
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.048612 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.044121 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.046045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043656
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3014111249 8.2018139251
2 0.6479402648 17.6313514896
3 0.8443475989 22.9758669195
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.048976276735431
@@ 6 2 -198.702447136882569
@@ 6 3 -198.506039802779384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5784 %
Double Excitation Contribution (+/-): 0.2986 % / 1.1230 %
||T1||/||T2|| : 8.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.972586 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.064992 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.027879 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.026680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9891 %
Double Excitation Contribution (+/-): 0.7538 % / 1.2571 %
||T1||/||T2|| : 6.9806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.976975 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062563 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.058696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2656 %
Double Excitation Contribution (+/-): 0.5974 % / 1.1371 %
||T1||/||T2|| : 7.5270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.867908 |
| 5 2 | 2 1 | 32 | | -0.459858 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.046799 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.048725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026340
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3379885756 9.1971369889
2 0.6605380776 17.9741554151
3 0.8506988237 23.1486925393
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.012398826057904
@@ 7 2 -198.689849324039045
@@ 7 3 -198.499688577921916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3549 %
Double Excitation Contribution : 5.6451 %
||T1||/||T2|| : 4.0883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.954619 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159696 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.060471 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.054140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194273
Printed all double excitations greater than 0.047519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5161 %
Double Excitation Contribution : 5.4839 %
||T1||/||T2|| : 4.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.962008 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.053075 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126654 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.058200 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.048894 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2355 %
Double Excitation Contribution : 4.7645 %
||T1||/||T2|| : 4.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.906408 |
| 5 3 | 2 1 | 40 | | -0.337887 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.047724 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.104582 |
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.048612 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.044121 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.046045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043656
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3014111249 8.2018139251
2 0.6479402648 17.6313514896
3 0.8443475989 22.9758669195
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.048976276735431
@@ 7 2 -198.702447136882597
@@ 7 3 -198.506039802779384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5784 %
Double Excitation Contribution (+/-): 0.2986 % / 1.1230 %
||T1||/||T2|| : 8.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.972586 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.064992 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.027879 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.026680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9891 %
Double Excitation Contribution (+/-): 0.7538 % / 1.2571 %
||T1||/||T2|| : 6.9806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.976975 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062563 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.058696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2656 %
Double Excitation Contribution (+/-): 0.5974 % / 1.1371 %
||T1||/||T2|| : 7.5270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.867908 |
| 5 3 | 2 1 | 40 | | -0.459858 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.046799 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.048725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026340
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7671209334 20.8744224538
2 0.7688945726 20.9226856315
3 1.0303971010 28.0385314051
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.583266468263673
@@ 8 2 -198.581492829064842
@@ 8 3 -198.319990300610129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7315 %
Double Excitation Contribution : 5.2685 %
||T1||/||T2|| : 4.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.686118 |
| 3 6 | 1 1 | 55 | | 0.686138 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091559 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194660
Printed all double excitations greater than 0.045907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8932 %
Double Excitation Contribution : 5.1068 %
||T1||/||T2|| : 4.3107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.686515 |
| 3 6 | 1 1 | 55 | | -0.686478 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.091603 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194826
Printed all double excitations greater than 0.045196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9497 %
Double Excitation Contribution : 7.0503 %
||T1||/||T2|| : 3.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.680361 |
| 7 2 | 1 1 | 17 | | 0.680461 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.117836 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.117817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.192821
Printed all double excitations greater than 0.053105
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7542539400 20.5242937544
2 0.7691016057 20.9283192881
3 1.0226790830 27.8285134514
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.596133461602761
@@ 8 2 -198.581285795985366
@@ 8 3 -198.327708318630300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0786 %
Double Excitation Contribution (+/-): 0.7093 % / 1.2120 %
||T1||/||T2|| : 7.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.695605 |
| 3 6 | 1 1 | 55 | | 0.695544 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.045276 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.045281 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042111 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9147 %
Double Excitation Contribution (+/-): 0.7631 % / 1.3222 %
||T1||/||T2|| : 6.8524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.697331 |
| 3 6 | 1 1 | 55 | | 0.697366 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046534 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.046532 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043300 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.043299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0647 %
Double Excitation Contribution (+/-): 1.1315 % / 1.8038 %
||T1||/||T2|| : 5.7505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.694073 |
| 7 2 | 1 1 | 17 | | 0.694080 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.054955 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.060294 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.054954 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.060293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034266
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3503874016458610
Iter. 1: Coupled cluster CCSD energy : -199.3308807307268467
Iter. 2: Coupled cluster CCSD energy : -199.3397188867324417
Iter. 3: Coupled cluster CCSD energy : -199.3422111642689174
Iter. 4: Coupled cluster CCSD energy : -199.3423606306982094
Iter. 5: Coupled cluster CCSD energy : -199.3424048758260199
Iter. 6: Coupled cluster CCSD energy : -199.3423927860083893
Iter. 7: Coupled cluster CCSD energy : -199.3423872476181202
Iter. 8: Coupled cluster CCSD energy : -199.3423862255171741
Iter. 9: Coupled cluster CCSD energy : -199.3423853014556357
Iter. 10: Coupled cluster CCSD energy : -199.3423852017821218
Iter. 11: Coupled cluster CCSD energy : -199.3423850791062080
Iter. 12: Coupled cluster CCSD energy : -199.3423850797111356
CCSD energy converged to within 0.10D-07 is -199.342385079711
Final 2-norm of the CC vector function: 3.43053104D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7726845945
Total RSTAR energy: -199.3503874016
Total CCSD energy: -199.3423850797
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5622695169 15.3001318536
2 0.5696725364 15.5015782612
3 0.8915384055 24.2599940900
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.780115562820981
@@ 1 2 -198.772712543335501
@@ 1 3 -198.450846674210112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3558 %
Double Excitation Contribution : 99.6442 %
||T1||/||T2|| : 0.0598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.019451 |
| 3 3 | 1 1 | 70 | | -0.019451 |
| 6 6 | 1 1 | 113 | | 0.034914 |
| 7 7 | 1 1 | 128 | | -0.034914 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.587499 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.203600 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.587499 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203600 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.303578 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.303578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.011930
Printed all double excitations greater than 0.199644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8356 %
Double Excitation Contribution : 99.1644 %
||T1||/||T2|| : 0.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.021014 |
| 3 3 | 1 1 | 70 | | -0.021014 |
| 5 5 | 1 1 | 85 | | 0.066440 |
| 6 6 | 1 1 | 113 | | -0.035279 |
| 7 7 | 1 1 | 128 | | -0.035279 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.579032 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.199316 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.579032 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.199316 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.315069 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.315069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.018282
Printed all double excitations greater than 0.199163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9310 %
Double Excitation Contribution : 7.0690 %
||T1||/||T2|| : 3.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.871880 |
| 5 5 | 1 1 | 85 | | 0.341733 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.064353 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.104654 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.125349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053175
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8296992093 22.5772639628
2 0.8712658816 23.7083506546
3 0.8718276507 23.7236371675
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.512685870418039
@@ 1 2 -198.471119198062240
@@ 1 3 -198.470557429030151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8345 %
Double Excitation Contribution (+/-): 0.3835 % / 0.7820 %
||T1||/||T2|| : 9.2087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.255843 |
| 2 2 | 1 1 | 55 | | -0.450741 |
| 3 3 | 1 1 | 70 | | -0.450741 |
| 5 5 | 1 1 | 85 | | 0.216349 |
| 6 6 | 1 1 | 113 | | 0.473590 |
| 7 7 | 1 1 | 128 | | 0.473590 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.022899 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022899 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030643 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7360 %
Double Excitation Contribution (+/-): 0.2818 % / 0.9821 %
||T1||/||T2|| : 8.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.474842 |
| 3 3 | 1 1 | 70 | | -0.474842 |
| 6 6 | 1 1 | 113 | | -0.513861 |
| 7 7 | 1 1 | 128 | | 0.513861 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.023418 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023418 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.027544 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.027544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6007 %
Double Excitation Contribution (+/-): 0.2506 % / 1.1487 %
||T1||/||T2|| : 8.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.839860 |
| 5 5 | 1 1 | 85 | | -0.479999 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.034840 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.039898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023659
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917563135 5.2179547207
2 0.7545692820 20.5328746468
3 0.8270594689 22.5054329715
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.150628766235457
@@ 2 2 -198.587815797665286
@@ 2 3 -198.515325610856394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1645 %
Double Excitation Contribution : 5.8355 %
||T1||/||T2|| : 4.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.951499 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.172911 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.056727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9519 %
Double Excitation Contribution : 5.0481 %
||T1||/||T2|| : 4.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.230517 |
| 5 6 | 2 1 | 82 | | 0.927300 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.046367 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.096085 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.056027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.194887
Printed all double excitations greater than 0.044936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0995 %
Double Excitation Contribution : 7.9005 %
||T1||/||T2|| : 3.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.926549 |
| 5 6 | 2 1 | 82 | | -0.200775 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.064424 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.065466 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.182628 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.066998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056216
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1441298489 3.9219726933
2 0.7341872230 19.9782506074
3 0.8117806225 22.0896744123
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.198255230857256
@@ 2 2 -198.608197856701167
@@ 2 3 -198.530604457240429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5965 %
Double Excitation Contribution (+/-): 0.2072 % / 1.1963 %
||T1||/||T2|| : 8.3816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.969922 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.068315 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.026253 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4414 %
Double Excitation Contribution (+/-): 0.3873 % / 1.1713 %
||T1||/||T2|| : 7.9473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.393985 |
| 5 6 | 2 1 | 82 | | 0.884984 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.026533 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.038053 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.046567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1549 %
Double Excitation Contribution (+/-): 0.7857 % / 2.0594 %
||T1||/||T2|| : 5.8436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.883495 |
| 1 2 | 2 1 | 32 | | 0.199663 |
| 5 6 | 2 1 | 82 | | -0.370369 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.059130 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039418 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.094501 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.034608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033735
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917563135 5.2179547207
2 0.7545692820 20.5328746468
3 0.8270594689 22.5054329715
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.150628766235457
@@ 3 2 -198.587815797665314
@@ 3 3 -198.515325610856394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1645 %
Double Excitation Contribution : 5.8355 %
||T1||/||T2|| : 4.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.951499 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.172911 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.056727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9519 %
Double Excitation Contribution : 5.0481 %
||T1||/||T2|| : 4.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.230517 |
| 5 7 | 2 1 | 90 | | 0.927300 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.046367 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.096085 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.056027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.194887
Printed all double excitations greater than 0.044936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0995 %
Double Excitation Contribution : 7.9005 %
||T1||/||T2|| : 3.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.926549 |
| 5 7 | 2 1 | 90 | | -0.200775 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.064424 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.065466 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.182628 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.066998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056216
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1441298489 3.9219726933
2 0.7341872230 19.9782506074
3 0.8117806225 22.0896744123
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.198255230857285
@@ 3 2 -198.608197856701167
@@ 3 3 -198.530604457240429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5965 %
Double Excitation Contribution (+/-): 0.2072 % / 1.1963 %
||T1||/||T2|| : 8.3816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.969922 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.068315 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.026253 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4414 %
Double Excitation Contribution (+/-): 0.3873 % / 1.1713 %
||T1||/||T2|| : 7.9473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.393985 |
| 5 7 | 2 1 | 90 | | 0.884984 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.026533 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.038053 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.046567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1549 %
Double Excitation Contribution (+/-): 0.7857 % / 2.0594 %
||T1||/||T2|| : 5.8436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.883495 |
| 1 3 | 2 1 | 40 | | 0.199663 |
| 5 7 | 2 1 | 90 | | -0.370369 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.059130 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039418 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.094501 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.034608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5622694681 15.3001305250
2 0.8953057947 24.3625099637
3 0.8958934949 24.3785021012
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.780115611648654
@@ 4 2 -198.447079285057129
@@ 4 3 -198.446491584801038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1897 %
Double Excitation Contribution : 99.8103 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.014200 |
| 3 2 | 1 1 | 17 | | -0.014200 |
| 6 7 | 1 1 | 70 | | -0.025493 |
| 7 6 | 1 1 | 55 | | -0.025493 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.857981 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.008711
Printed all double excitations greater than 0.199810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4051 %
Double Excitation Contribution : 4.5949 %
||T1||/||T2|| : 4.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.442701 |
| 3 2 | 1 1 | 17 | | -0.442702 |
| 6 7 | 1 1 | 70 | | 0.528007 |
| 7 6 | 1 1 | 55 | | 0.528008 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.045013 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.049261 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.049261 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.047697 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.047697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9920 %
Double Excitation Contribution : 4.0080 %
||T1||/||T2|| : 4.8939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.438122 |
| 3 2 | 1 1 | 17 | | -0.438122 |
| 6 7 | 1 1 | 70 | | -0.534109 |
| 7 6 | 1 1 | 55 | | 0.534109 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.050385 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.050385 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.047121 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.047121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195951
Printed all double excitations greater than 0.040040
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5484047109 14.9228512905
2 0.8712638271 23.7082947482
3 0.8945516455 24.3419885206
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.793980368823611
@@ 4 2 -198.471121252585647
@@ 4 3 -198.447833434240323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7024 %
Double Excitation Contribution (+/-): 0.1428 % / 99.1548 %
||T1||/||T2|| : 0.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.023680 |
| 3 2 | 1 1 | 17 | | 0.023680 |
| 6 7 | 1 1 | 70 | | -0.050587 |
| 7 6 | 1 1 | 55 | | 0.050587 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.876731 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.396053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.016762
Printed all double excitations greater than 0.199296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7359 %
Double Excitation Contribution (+/-): 0.2822 % / 0.9819 %
||T1||/||T2|| : 8.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.474855 |
| 3 2 | 1 1 | 17 | | -0.474855 |
| 6 7 | 1 1 | 70 | | 0.513850 |
| 7 6 | 1 1 | 55 | | 0.513850 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.023413 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.023413 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.027522 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.027522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5082 %
Double Excitation Contribution (+/-): 0.2716 % / 1.2202 %
||T1||/||T2|| : 8.1261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.453951 |
| 3 2 | 1 1 | 17 | | 0.453951 |
| 6 7 | 1 1 | 70 | | 0.532566 |
| 7 6 | 1 1 | 55 | | -0.532566 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.033830 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.024660 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.024660 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.024618 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.024618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024428
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5666395867 15.4190475024
2 0.7810488423 21.2534201354
3 0.8540408464 23.2396336020
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.775745493006809
@@ 5 2 -198.561336237379919
@@ 5 3 -198.488344233324398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3707 %
Double Excitation Contribution : 4.6293 %
||T1||/||T2|| : 4.5389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.261533 |
| 3 7 | 1 1 | 129 | | -0.261533 |
| 5 1 | 1 2 | 29 | | 0.880094 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106661 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.052181 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.052181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1994 %
Double Excitation Contribution : 4.8006 %
||T1||/||T2|| : 4.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.685143 |
| 3 7 | 1 1 | 129 | | -0.685143 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.084169 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.084169 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061218 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1896 %
Double Excitation Contribution : 5.8104 %
||T1||/||T2|| : 4.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.596413 |
| 3 7 | 1 1 | 129 | | 0.596413 |
| 5 1 | 1 2 | 29 | | 0.308980 |
| 5 1 | 2 2 | 30 | | 0.317394 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.088483 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.088483 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.060724 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.049172 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053353 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.053353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048210
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 7.41075324D-01 6.12917997D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 7.41075324D-01-6.12917997D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.29116762
2 0.74107532
3 0.74107532
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00612918
3 -0.00612918
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2911353525 7.9221959346
2 0.6124154100 16.6646710165
3 0.7420740602 20.1928623643
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.051249727189088
@@ 5 2 -198.729969669751739
@@ 5 3 -198.600311019512361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4229 %
Double Excitation Contribution (+/-): 0.1212 % / 0.4559 %
||T1||/||T2|| : 13.1254
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 | | 0.967918 |
| 5 1 | 2 2 | 30 | | -0.222264 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003321 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007992 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009812 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.011622 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005552 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003557 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007735 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003229 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003533 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004263 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003905 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006691 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011940 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.003961 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003622 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003622 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004326 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005283 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003340 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005283 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003340 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009567 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009100 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003196 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003196 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010413 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003226 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003305 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003506 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005412 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004220 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003182 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007735 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012069 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005573 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003373 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004745 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003182 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007305 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004754 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003158 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003893 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004461 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005667 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003241 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003430 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003158 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003893 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004461 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005667 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003241 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003430 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004517 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003430 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004183 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003989 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004166 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003074 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004517 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003430 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004183 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005213 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004096 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003421 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003138 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004008 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004096 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003421 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003138 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004008 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 |
| 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003234 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005407 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003907 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004039 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005572 |
| 6 6 2 6 | 8 1 1 1 | 64 113 | (-) 16080 | 0.003072 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003064 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003229 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004336 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003907 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006482 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009758 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003907 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004039 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005572 |
| 5 7 1 7 | 21 1 2 1 | 49 128 | (-) 18210 | 0.003072 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003064 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003229 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004336 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006482 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009758 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003907 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006991 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004126 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004145 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003569 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008644 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003224 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003327 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004007 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005147 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003774 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004412 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006064 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003534 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006991 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004126 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004145 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003569 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008644 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003224 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003327 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004007 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005147 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003774 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004412 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006064 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.003039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0213 %
Double Excitation Contribution (+/-): 0.1377 % / 96.8411 %
||T1||/||T2|| : 0.1765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.114291 |
| 3 7 | 1 1 | 129 | | -0.114291 |
| 5 1 | 1 2 | 29 | | 0.036306 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.674416 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.674416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.034764
Printed all double excitations greater than 0.196956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4999 %
Double Excitation Contribution (+/-): 0.4788 % / 1.0213 %
||T1||/||T2|| : 8.1032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.680393 |
| 3 7 | 1 1 | 129 | | 0.680393 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.041790 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.041790 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.031359 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.025782 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.031359 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.025782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024496
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3228578585 8.7854092315
2 0.6766202943 18.4117747927
3 0.8506670755 23.1478286269
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.019527221260887
@@ 6 2 -198.665764785403098
@@ 6 3 -198.491718004184634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3234 %
Double Excitation Contribution : 10.6766 %
||T1||/||T2|| : 2.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.927097 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.262387 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.075194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189022
Printed all double excitations greater than 0.065350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0198 %
Double Excitation Contribution : 4.9802 %
||T1||/||T2|| : 4.3680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.960061 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.049250 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.114698 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046647 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050877 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9618 %
Double Excitation Contribution : 31.0382 %
||T1||/||T2|| : 1.4906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.749126 |
| 5 2 | 2 1 | 32 | | -0.322422 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.502215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.166087
Printed all double excitations greater than 0.111424
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2944354610 8.0119964549
2 0.6612006411 17.9921846838
3 0.8004888186 21.7824087987
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.047949618689699
@@ 6 2 -198.681184438648359
@@ 6 3 -198.541896261110338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.1808 % / 1.8759 %
||T1||/||T2|| : 6.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.967647 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.101969 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.034746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3661 %
Double Excitation Contribution (+/-): 0.4602 % / 1.1738 %
||T1||/||T2|| : 7.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.971479 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.057679 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.044713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.7858 %
Double Excitation Contribution (+/-): 2.2060 % / 54.0082 %
||T1||/||T2|| : 0.8826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.566621 |
| 5 2 | 1 1 | 31 | | 0.241211 |
| 5 2 | 2 1 | 32 | | -0.186939 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.682360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.132342
Printed all double excitations greater than 0.149952
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3228578585 8.7854092315
2 0.6766202943 18.4117747927
3 0.8506670755 23.1478286269
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.019527221260887
@@ 7 2 -198.665764785403098
@@ 7 3 -198.491718004184634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3234 %
Double Excitation Contribution : 10.6766 %
||T1||/||T2|| : 2.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.927097 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.262387 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.075194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189022
Printed all double excitations greater than 0.065350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0198 %
Double Excitation Contribution : 4.9802 %
||T1||/||T2|| : 4.3680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.960061 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.049250 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.114698 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046647 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050877 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9618 %
Double Excitation Contribution : 31.0382 %
||T1||/||T2|| : 1.4906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.749126 |
| 5 3 | 2 1 | 40 | | -0.322422 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.502215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.166087
Printed all double excitations greater than 0.111424
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2944354610 8.0119964549
2 0.6612006411 17.9921846838
3 0.8004888186 21.7824087987
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.047949618689699
@@ 7 2 -198.681184438648359
@@ 7 3 -198.541896261110367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.1808 % / 1.8759 %
||T1||/||T2|| : 6.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.967647 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.101969 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.034746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3661 %
Double Excitation Contribution (+/-): 0.4602 % / 1.1738 %
||T1||/||T2|| : 7.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.971479 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.057679 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.044713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.7858 %
Double Excitation Contribution (+/-): 2.2060 % / 54.0082 %
||T1||/||T2|| : 0.8826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.566621 |
| 5 3 | 1 1 | 39 | | 0.241211 |
| 5 3 | 2 1 | 40 | | -0.186939 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.682360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.132342
Printed all double excitations greater than 0.149952
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6073602362 16.5271127407
2 0.7810475037 21.2533837103
3 0.7838231584 21.3289131152
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.735024843524400
@@ 8 2 -198.561337575978030
@@ 8 3 -198.558561921336832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4851 %
Double Excitation Contribution : 99.5149 %
||T1||/||T2|| : 0.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.046292 |
| 3 6 | 1 1 | 55 | | 0.046292 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683705 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.013929
Printed all double excitations greater than 0.199514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1994 %
Double Excitation Contribution : 4.8006 %
||T1||/||T2|| : 4.4531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.685144 |
| 3 6 | 1 1 | 55 | | 0.685143 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.084169 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.084169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2004 %
Double Excitation Contribution : 4.7996 %
||T1||/||T2|| : 4.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.684718 |
| 3 6 | 1 1 | 55 | | -0.684718 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.084374 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.084374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043816
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6102048942 16.6045198223
2 0.7669229215 20.8690342753
3 0.7826030606 21.2957125646
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.732180185534105
@@ 8 2 -198.575462158249820
@@ 8 3 -198.559782019158945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2016 %
Double Excitation Contribution (+/-): 0.1412 % / 97.6572 %
||T1||/||T2|| : 0.1500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.099960 |
| 3 6 | 1 1 | 55 | | -0.099960 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.677409 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.677409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.029675
Printed all double excitations greater than 0.197786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.4278 % / 1.1816 %
||T1||/||T2|| : 7.8189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.692416 |
| 3 6 | 1 1 | 55 | | 0.692416 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.042512 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.042512 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032284 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3277 %
Double Excitation Contribution (+/-): 0.4556 % / 1.2167 %
||T1||/||T2|| : 7.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.695826 |
| 3 6 | 1 1 | 55 | | 0.695826 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.042860 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.042860 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032365 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025864
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3423850797111356
Iter. 1: Coupled cluster CC3 energy : -199.3634969444605929
Iter. 2: Coupled cluster CC3 energy : -199.3621534547804686
Iter. 3: Coupled cluster CC3 energy : -199.3631996605427616
Iter. 4: Coupled cluster CC3 energy : -199.3632997431393505
Iter. 5: Coupled cluster CC3 energy : -199.3632818215600082
Iter. 6: Coupled cluster CC3 energy : -199.3632785206010283
Iter. 7: Coupled cluster CC3 energy : -199.3632816647307493
Iter. 8: Coupled cluster CC3 energy : -199.3632790904094350
Iter. 9: Coupled cluster CC3 energy : -199.3632795794559911
Iter. 10: Coupled cluster CC3 energy : -199.3632793748762992
Iter. 11: Coupled cluster CC3 energy : -199.3632794873208240
Iter. 12: Coupled cluster CC3 energy : -199.3632794902327987
CC3 energy converged to within 0.10D-07 is -199.363279490233
Final 2-norm of the CC vector function: 3.50864149D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7726845945
Total RSTAR energy: -199.3423850797
Total CC3 energy: -199.3632794902
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.891538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914470632 10.6518164350
2 0.4058800074 11.0445568251
3 0.8194852193 22.2993271561
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.971832427016153
@@ 1 2 -198.957399482809791
@@ 1 3 -198.543794270957363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1468 %
Double Excitation Contribution : 99.8532 %
||T1||/||T2|| : 0.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010993 |
| 3 3 | 1 1 | 70 | | -0.010993 |
| 6 6 | 1 1 | 113 | | 0.021567 |
| 6 6 | 2 1 | 114 | | 0.008441 |
| 7 7 | 1 1 | 128 | | -0.021567 |
| 7 7 | 2 1 | 129 | | -0.008441 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.609949 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.208161 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.609949 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.208161 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.257308 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.257308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.007662
Printed all double excitations greater than 0.199853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4208 %
Double Excitation Contribution : 99.5792 %
||T1||/||T2|| : 0.0650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.013106 |
| 3 3 | 1 1 | 70 | | -0.013106 |
| 5 5 | 1 1 | 85 | | 0.049937 |
| 6 6 | 1 1 | 113 | | -0.021862 |
| 7 7 | 1 1 | 128 | | -0.021862 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.593960 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.203190 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.593960 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203190 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.287230 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.287230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.012973
Printed all double excitations greater than 0.199579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9884 %
Double Excitation Contribution : 63.0116 %
||T1||/||T2|| : 0.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.568725 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.528033 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.200545 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.320729 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.320729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.121636
Printed all double excitations greater than 0.158760
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= 0.819485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393833 10.716732
2 0.408060 11.103890
3 0.821822 22.362901
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= 0.821822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393760 10.714762
2 0.407993 11.102067
3 0.821747 22.360871
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.541532567545090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1489 %
Double Excitation Contribution : 99.8511 %
||T1||/||T2|| : 0.0386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011105 |
| 3 3 | 1 1 | 70 | | -0.011105 |
| 6 6 | 1 1 | 113 | | 0.021755 |
| 6 6 | 2 1 | 114 | | 0.008451 |
| 7 7 | 1 1 | 128 | | -0.021755 |
| 7 7 | 2 1 | 129 | | -0.008451 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.609086 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.208587 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.609086 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.208587 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.258822 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.007719
Printed all double excitations greater than 0.199851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4230 %
Double Excitation Contribution : 99.5770 %
||T1||/||T2|| : 0.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.013200 |
| 3 3 | 1 1 | 70 | | -0.013200 |
| 5 5 | 1 1 | 85 | | 0.049950 |
| 6 6 | 1 1 | 113 | | -0.022035 |
| 7 7 | 1 1 | 128 | | -0.022035 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.593320 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.203564 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.593320 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203564 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.288190 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.288190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.013007
Printed all double excitations greater than 0.199577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7507 %
Double Excitation Contribution : 62.2493 %
||T1||/||T2|| : 0.7787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.573615 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.528976 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.202137 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.314769 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.314769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.122883
Printed all double excitations greater than 0.157796
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= 0.407993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405934 11.046037
2 0.419223 11.407633
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= 0.419223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405631 11.037784
2 0.418943 11.400009
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= 0.418943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405638 11.037981
2 0.418949 11.400192
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.944330136972695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1597 %
Double Excitation Contribution : 99.8403 %
||T1||/||T2|| : 0.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011676 |
| 3 3 | 1 1 | 70 | | -0.011676 |
| 6 6 | 1 1 | 113 | | 0.022632 |
| 6 6 | 2 1 | 114 | | 0.008501 |
| 7 7 | 1 1 | 128 | | -0.022632 |
| 7 7 | 2 1 | 129 | | -0.008501 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.605176 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.210310 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.605176 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.210310 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265659 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.265659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.007992
Printed all double excitations greater than 0.199840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4354 %
Double Excitation Contribution : 99.5646 %
||T1||/||T2|| : 0.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.013711 |
| 3 3 | 1 1 | 70 | | -0.013711 |
| 5 5 | 1 1 | 85 | | 0.050133 |
| 6 6 | 1 1 | 113 | | -0.022862 |
| 7 7 | 1 1 | 128 | | -0.022862 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590349 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.205147 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.590349 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.205147 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292658 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.292658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.013198
Printed all double excitations greater than 0.199564
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405996 11.047724
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405987 11.047474
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.957292284127931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1600 %
Double Excitation Contribution : 99.8400 %
||T1||/||T2|| : 0.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011683 |
| 3 3 | 1 1 | 70 | | -0.011683 |
| 6 6 | 1 1 | 113 | | 0.022660 |
| 6 6 | 2 1 | 114 | | 0.008502 |
| 7 7 | 1 1 | 128 | | -0.022660 |
| 7 7 | 2 1 | 129 | | -0.008502 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.605074 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.210370 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.605074 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.210370 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265824 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.265824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.008000
Printed all double excitations greater than 0.199840
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.871828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8303746743 22.5956443014
2 0.8677106452 23.6116077507
3 0.8713163957 23.7097252124
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.532904815904885
@@ 1 2 -198.495568844991482
@@ 1 3 -198.491963094512414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3128 %
Double Excitation Contribution (+/-): 0.5153 % / 1.1719 %
||T1||/||T2|| : 7.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.264000 |
| 2 2 | 1 1 | 55 | | -0.454475 |
| 3 3 | 1 1 | 70 | | -0.454475 |
| 5 5 | 1 1 | 85 | | 0.232747 |
| 6 6 | 1 1 | 113 | | 0.461198 |
| 7 7 | 1 1 | 128 | | 0.461198 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8575 %
Double Excitation Contribution (+/-): 0.3619 % / 1.7806 %
||T1||/||T2|| : 6.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.823516 |
| 5 5 | 1 1 | 85 | | -0.502155 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041798 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1749 %
Double Excitation Contribution (+/-): 0.3649 % / 1.4602 %
||T1||/||T2|| : 7.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.487919 |
| 3 3 | 1 1 | 70 | | -0.487919 |
| 6 6 | 1 1 | 113 | | -0.498575 |
| 7 7 | 1 1 | 128 | | 0.498575 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038482 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027019
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= 0.871316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830373 22.595610
2 0.867711 23.611608
3 0.871315 23.709685
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.491964557885836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3128 %
Double Excitation Contribution (+/-): 0.5153 % / 1.1719 %
||T1||/||T2|| : 7.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.263997 |
| 2 2 | 1 1 | 55 | | -0.454475 |
| 3 3 | 1 1 | 70 | | -0.454475 |
| 5 5 | 1 1 | 85 | | 0.232749 |
| 6 6 | 1 1 | 113 | | 0.461198 |
| 7 7 | 1 1 | 128 | | 0.461198 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8575 %
Double Excitation Contribution (+/-): 0.3619 % / 1.7806 %
||T1||/||T2|| : 6.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.823517 |
| 5 5 | 1 1 | 85 | | -0.502155 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041798 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1749 %
Double Excitation Contribution (+/-): 0.3649 % / 1.4602 %
||T1||/||T2|| : 7.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.487919 |
| 3 3 | 1 1 | 70 | | -0.487919 |
| 6 6 | 1 1 | 113 | | -0.498575 |
| 7 7 | 1 1 | 128 | | 0.498575 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038482 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027019
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= 0.867711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830365 22.595372
2 0.867711 23.611613
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.495568634712583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3128 %
Double Excitation Contribution (+/-): 0.5153 % / 1.1719 %
||T1||/||T2|| : 7.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.263981 |
| 2 2 | 1 1 | 55 | | -0.454476 |
| 3 3 | 1 1 | 70 | | -0.454476 |
| 5 5 | 1 1 | 85 | | 0.232759 |
| 6 6 | 1 1 | 113 | | 0.461199 |
| 7 7 | 1 1 | 128 | | 0.461199 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8575 %
Double Excitation Contribution (+/-): 0.3619 % / 1.7805 %
||T1||/||T2|| : 6.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.823523 |
| 5 5 | 1 1 | 85 | | -0.502149 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041797 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029274
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.830365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830352 22.595019
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.532927792172529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3210 %
Double Excitation Contribution (+/-): 0.5134 % / 1.1656 %
||T1||/||T2|| : 7.6524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.263633 |
| 2 2 | 1 1 | 55 | | -0.454527 |
| 3 3 | 1 1 | 70 | | -0.454527 |
| 5 5 | 1 1 | 85 | | 0.232405 |
| 6 6 | 1 1 | 113 | | 0.461379 |
| 7 7 | 1 1 | 128 | | 0.461379 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041165 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025915
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.827059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1878160878 5.1107357253
2 0.7520418472 20.4640996459
3 0.8194315376 22.2978664037
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.175463402455847
@@ 2 2 -198.611237643039544
@@ 2 3 -198.543847952620155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0452 %
Double Excitation Contribution : 7.9548 %
||T1||/||T2|| : 3.4016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.940401 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.214298 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191880
Printed all double excitations greater than 0.056409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6130 %
Double Excitation Contribution : 7.3870 %
||T1||/||T2|| : 3.5408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.208346 |
| 5 6 | 2 1 | 82 | | 0.919566 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066270 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116995 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0337 %
Double Excitation Contribution : 12.9663 %
||T1||/||T2|| : 2.5908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.912152 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.098164 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.078191 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.252136 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.186584
Printed all double excitations greater than 0.072018
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= 0.819432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187836 5.111264
2 0.752044 20.464157
3 0.819434 22.297936
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.543845388126471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0481 %
Double Excitation Contribution : 7.9519 %
||T1||/||T2|| : 3.4023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.940418 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.214254 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191883
Printed all double excitations greater than 0.056398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6192 %
Double Excitation Contribution : 7.3808 %
||T1||/||T2|| : 3.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.208380 |
| 5 6 | 2 1 | 82 | | 0.919597 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066240 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116942 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0475 %
Double Excitation Contribution : 12.9525 %
||T1||/||T2|| : 2.5924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.912210 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.098118 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.078146 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251966 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.083250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.186599
Printed all double excitations greater than 0.071979
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= 0.752044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187988 5.115413
2 0.752040 20.464038
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.611239925997552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0821 %
Double Excitation Contribution : 7.9179 %
||T1||/||T2|| : 3.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.940612 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.213639 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191919
Printed all double excitations greater than 0.056278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6848 %
Double Excitation Contribution : 7.3152 %
||T1||/||T2|| : 3.5595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.208432 |
| 5 6 | 2 1 | 82 | | 0.919945 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.065688 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116645 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054093
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189171 5.147598
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189169 5.147544
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.174110712360203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3165 %
Double Excitation Contribution : 7.6835 %
||T1||/||T2|| : 3.4663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.941944 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.209418 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192163
Printed all double excitations greater than 0.055438
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.811781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1424710527 3.8768345547
2 0.7320257839 19.9194348584
3 0.7902164485 21.5028833890
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.220808437501120
@@ 2 2 -198.631253706290806
@@ 2 3 -198.573063041737043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1606 %
Double Excitation Contribution (+/-): 0.2371 % / 1.6023 %
||T1||/||T2|| : 7.3052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.967342 |
| 5 6 | 2 1 | 82 | | -0.199316 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084971 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030720 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6237 %
Double Excitation Contribution (+/-): 0.5676 % / 1.8087 %
||T1||/||T2|| : 6.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.385868 |
| 5 6 | 2 1 | 82 | | 0.881572 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.042045 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047528 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2434 %
Double Excitation Contribution (+/-): 4.5662 % / 79.1904 %
||T1||/||T2|| : 0.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.170380 |
| 1 2 | 2 1 | 32 | | 0.205060 |
| 1 2 | 6 1 | 36 | | -0.090415 |
| 2 1 | 1 2 | 16 | | -0.092533 |
| 5 6 | 1 1 | 81 | | 0.183357 |
| 5 6 | 2 1 | 82 | | -0.180983 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.837899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.080606
Printed all double excitations greater than 0.183037
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= 0.790216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142513 3.877984
2 0.732025 19.919409
3 0.790860 21.520403
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= 0.790860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142513 3.877979
2 0.732027 19.919476
3 0.790843 21.519941
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.572436168449798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1629 %
Double Excitation Contribution (+/-): 0.2370 % / 1.6002 %
||T1||/||T2|| : 7.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.967361 |
| 5 6 | 2 1 | 82 | | -0.199283 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084891 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030706 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6306 %
Double Excitation Contribution (+/-): 0.5660 % / 1.8034 %
||T1||/||T2|| : 6.4191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.385848 |
| 5 6 | 2 1 | 82 | | 0.881650 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.041965 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047446 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7499 %
Double Excitation Contribution (+/-): 4.5457 % / 78.7044 %
||T1||/||T2|| : 0.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.181517 |
| 1 2 | 2 1 | 32 | | 0.207101 |
| 1 2 | 6 1 | 36 | | -0.090234 |
| 2 1 | 1 2 | 16 | | -0.092881 |
| 5 6 | 1 1 | 81 | | 0.182227 |
| 5 6 | 2 1 | 82 | | -0.182476 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.835218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.081853
Printed all double excitations greater than 0.182483
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= 0.732027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142621 3.880922
2 0.732038 19.919774
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.631241260041747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1691 %
Double Excitation Contribution (+/-): 0.2365 % / 1.5944 %
||T1||/||T2|| : 7.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.967413 |
| 5 6 | 2 1 | 82 | | -0.199187 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084688 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030666 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6501 %
Double Excitation Contribution (+/-): 0.5617 % / 1.7882 %
||T1||/||T2|| : 6.4463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.385873 |
| 5 6 | 2 1 | 82 | | 0.881817 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.041585 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047253 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030659
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143654 3.909031
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143654 3.909027
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.219625380958547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2224 %
Double Excitation Contribution (+/-): 0.2329 % / 1.5448 %
||T1||/||T2|| : 7.4333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.967839 |
| 5 6 | 2 1 | 82 | | -0.198448 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.082856 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030276 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026666
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.827059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1878160878 5.1107357253
2 0.7520418472 20.4640996459
3 0.8194315376 22.2978664037
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.175463402455847
@@ 3 2 -198.611237643039544
@@ 3 3 -198.543847952620126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0452 %
Double Excitation Contribution : 7.9548 %
||T1||/||T2|| : 3.4016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.940401 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.214298 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191880
Printed all double excitations greater than 0.056409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6130 %
Double Excitation Contribution : 7.3870 %
||T1||/||T2|| : 3.5408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.208346 |
| 5 7 | 2 1 | 90 | | 0.919566 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066270 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116995 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0337 %
Double Excitation Contribution : 12.9663 %
||T1||/||T2|| : 2.5908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.912152 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.098164 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.078191 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.252136 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.186584
Printed all double excitations greater than 0.072018
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= 0.819432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187836 5.111264
2 0.752044 20.464157
3 0.819434 22.297936
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.543845388126471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0481 %
Double Excitation Contribution : 7.9519 %
||T1||/||T2|| : 3.4023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.940418 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.214254 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191883
Printed all double excitations greater than 0.056398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6192 %
Double Excitation Contribution : 7.3808 %
||T1||/||T2|| : 3.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.208380 |
| 5 7 | 2 1 | 90 | | 0.919597 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066240 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116942 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0475 %
Double Excitation Contribution : 12.9525 %
||T1||/||T2|| : 2.5924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.912210 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.098118 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.078146 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251966 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.083250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.186599
Printed all double excitations greater than 0.071979
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= 0.752044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187988 5.115413
2 0.752040 20.464038
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.611239925997552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0821 %
Double Excitation Contribution : 7.9179 %
||T1||/||T2|| : 3.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.940612 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.213639 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.191919
Printed all double excitations greater than 0.056278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6848 %
Double Excitation Contribution : 7.3152 %
||T1||/||T2|| : 3.5595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.208432 |
| 5 7 | 2 1 | 90 | | 0.919945 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.065688 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116645 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054093
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189171 5.147598
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189169 5.147544
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.174110712360203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3165 %
Double Excitation Contribution : 7.6835 %
||T1||/||T2|| : 3.4663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.941944 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.209418 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192163
Printed all double excitations greater than 0.055438
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.811781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1424710527 3.8768345547
2 0.7320257839 19.9194348584
3 0.7902164485 21.5028833890
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.220808437501120
@@ 3 2 -198.631253706290806
@@ 3 3 -198.573063041737043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1606 %
Double Excitation Contribution (+/-): 0.2371 % / 1.6023 %
||T1||/||T2|| : 7.3052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.967342 |
| 5 7 | 2 1 | 90 | | -0.199316 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084971 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030720 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6237 %
Double Excitation Contribution (+/-): 0.5676 % / 1.8087 %
||T1||/||T2|| : 6.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.385868 |
| 5 7 | 2 1 | 90 | | 0.881572 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.042045 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047528 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2434 %
Double Excitation Contribution (+/-): 4.5662 % / 79.1904 %
||T1||/||T2|| : 0.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.170380 |
| 1 3 | 2 1 | 40 | | 0.205060 |
| 1 3 | 6 1 | 44 | | -0.090415 |
| 3 1 | 1 2 | 16 | | -0.092533 |
| 5 7 | 1 1 | 89 | | 0.183357 |
| 5 7 | 2 1 | 90 | | -0.180983 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.837899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.080606
Printed all double excitations greater than 0.183037
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= 0.790216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142513 3.877984
2 0.732025 19.919409
3 0.790860 21.520403
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= 0.790860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142513 3.877979
2 0.732027 19.919476
3 0.790843 21.519941
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.572436168449769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1629 %
Double Excitation Contribution (+/-): 0.2370 % / 1.6002 %
||T1||/||T2|| : 7.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.967361 |
| 5 7 | 2 1 | 90 | | -0.199283 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084891 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030706 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6306 %
Double Excitation Contribution (+/-): 0.5660 % / 1.8034 %
||T1||/||T2|| : 6.4191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.385848 |
| 5 7 | 2 1 | 90 | | 0.881650 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.041965 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047446 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7499 %
Double Excitation Contribution (+/-): 4.5457 % / 78.7044 %
||T1||/||T2|| : 0.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.181517 |
| 1 3 | 2 1 | 40 | | 0.207101 |
| 1 3 | 6 1 | 44 | | -0.090234 |
| 3 1 | 1 2 | 16 | | -0.092881 |
| 5 7 | 1 1 | 89 | | 0.182227 |
| 5 7 | 2 1 | 90 | | -0.182476 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.835218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.081853
Printed all double excitations greater than 0.182483
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= 0.732027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142621 3.880922
2 0.732038 19.919774
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.631241260041747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1691 %
Double Excitation Contribution (+/-): 0.2365 % / 1.5944 %
||T1||/||T2|| : 7.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.967413 |
| 5 7 | 2 1 | 90 | | -0.199187 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084688 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030666 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6501 %
Double Excitation Contribution (+/-): 0.5617 % / 1.7882 %
||T1||/||T2|| : 6.4463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.385873 |
| 5 7 | 2 1 | 90 | | 0.881817 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.041585 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047253 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197636
Printed all double excitations greater than 0.030659
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143654 3.909031
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143654 3.909027
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.219625380958547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2224 %
Double Excitation Contribution (+/-): 0.2329 % / 1.5448 %
||T1||/||T2|| : 7.4333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.967839 |
| 5 7 | 2 1 | 90 | | -0.198448 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.082856 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030276 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026666
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.895893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3913005910 10.6478307243
2 0.8455331870 23.0081284135
3 0.8960619922 24.3830871457
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.971978899193857
@@ 4 2 -198.517746303241466
@@ 4 3 -198.467217498032909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0781 %
Double Excitation Contribution : 99.9219 %
||T1||/||T2|| : 0.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.008018 |
| 3 2 | 1 1 | 17 | | -0.008018 |
| 6 7 | 1 1 | 70 | | -0.015735 |
| 6 7 | 2 1 | 71 | | -0.006159 |
| 7 6 | 1 1 | 55 | | -0.015735 |
| 7 6 | 2 1 | 56 | | -0.006159 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.890368 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.375425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.005590
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4379 %
Double Excitation Contribution : 95.5621 %
||T1||/||T2|| : 0.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.127404 |
| 3 2 | 1 1 | 17 | | -0.127404 |
| 6 7 | 1 1 | 70 | | 0.075005 |
| 7 6 | 1 1 | 55 | | 0.075005 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.364316 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.042133
Printed all double excitations greater than 0.195512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9325 %
Double Excitation Contribution : 6.0675 %
||T1||/||T2|| : 3.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.452396 |
| 3 2 | 1 1 | 17 | | -0.452396 |
| 6 7 | 1 1 | 70 | | -0.512097 |
| 7 6 | 1 1 | 55 | | 0.512097 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.057138 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057138 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.068090 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.068090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049265
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= 0.896062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391295 10.647676
2 0.845523 23.007843
3 0.896062 24.383092
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.467217312202962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0781 %
Double Excitation Contribution : 99.9219 %
||T1||/||T2|| : 0.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.008017 |
| 3 2 | 1 1 | 17 | | -0.008017 |
| 6 7 | 1 1 | 70 | | -0.015736 |
| 6 7 | 2 1 | 71 | | -0.006160 |
| 7 6 | 1 1 | 55 | | -0.015736 |
| 7 6 | 2 1 | 56 | | -0.006160 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.890370 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.375420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.005590
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4379 %
Double Excitation Contribution : 95.5621 %
||T1||/||T2|| : 0.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.127404 |
| 3 2 | 1 1 | 17 | | -0.127404 |
| 6 7 | 1 1 | 70 | | 0.075004 |
| 7 6 | 1 1 | 55 | | 0.075004 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.364311 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.042133
Printed all double excitations greater than 0.195512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9325 %
Double Excitation Contribution : 6.0675 %
||T1||/||T2|| : 3.9346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.452396 |
| 3 2 | 1 1 | 17 | | -0.452396 |
| 6 7 | 1 1 | 70 | | -0.512097 |
| 7 6 | 1 1 | 55 | | 0.512097 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.057138 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057138 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.068090 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.068090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049265
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= 0.845523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392981 10.693549
2 0.848631 23.092420
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= 0.848631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392878 10.690763
2 0.848443 23.087314
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= 0.848443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392885 10.690932
2 0.848454 23.087619
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.514825070320484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0789 %
Double Excitation Contribution : 99.9211 %
||T1||/||T2|| : 0.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.008080 |
| 3 2 | 1 1 | 17 | | -0.008080 |
| 6 7 | 1 1 | 70 | | -0.015828 |
| 6 7 | 2 1 | 71 | | -0.006166 |
| 7 6 | 1 1 | 55 | | -0.015828 |
| 7 6 | 2 1 | 56 | | -0.006166 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.889608 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.376945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.005619
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0186 %
Double Excitation Contribution : 94.9814 %
||T1||/||T2|| : 0.2299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.134640 |
| 3 2 | 1 1 | 17 | | -0.134640 |
| 6 7 | 1 1 | 70 | | 0.081304 |
| 7 6 | 1 1 | 55 | | 0.081304 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.363898 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.862937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.044804
Printed all double excitations greater than 0.194917
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406335 11.056939
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405977 11.047200
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405987 11.047460
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.957292783589281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0854 %
Double Excitation Contribution : 99.9146 %
||T1||/||T2|| : 0.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.008540 |
| 3 2 | 1 1 | 17 | | -0.008540 |
| 6 7 | 1 1 | 70 | | -0.016548 |
| 6 7 | 2 1 | 71 | | -0.006211 |
| 7 6 | 1 1 | 55 | | -0.016548 |
| 7 6 | 2 1 | 56 | | -0.006211 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883867 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.388331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.005843
Printed all double excitations greater than 0.199915
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.894552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3695979677 10.0572723016
2 0.7746221211 21.0785401535
3 0.8713318389 23.7101454417
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.993681522559370
@@ 4 2 -198.588657369181561
@@ 4 3 -198.491947651369571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2824 %
Double Excitation Contribution (+/-): 0.1319 % / 99.5857 %
||T1||/||T2|| : 0.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.013156 |
| 3 2 | 1 1 | 17 | | 0.013156 |
| 6 7 | 1 1 | 70 | | -0.030430 |
| 6 7 | 2 1 | 71 | | -0.012545 |
| 7 6 | 1 1 | 55 | | 0.030430 |
| 7 6 | 2 1 | 56 | | 0.012545 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.917262 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.299396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.010629
Printed all double excitations greater than 0.199717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3694 %
Double Excitation Contribution (+/-): 0.1339 % / 96.4967 %
||T1||/||T2|| : 0.1867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.118783 |
| 3 2 | 1 1 | 17 | | 0.118783 |
| 6 7 | 1 1 | 70 | | 0.045483 |
| 7 6 | 1 1 | 55 | | -0.045483 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.295418 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.900124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.036712
Printed all double excitations greater than 0.196602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1700 %
Double Excitation Contribution (+/-): 0.3655 % / 1.4645 %
||T1||/||T2|| : 7.3243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.487985 |
| 3 2 | 1 1 | 17 | | -0.487985 |
| 6 7 | 1 1 | 70 | | 0.498486 |
| 7 6 | 1 1 | 55 | | 0.498486 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.038562 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.038562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027055
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= 0.871332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370481 10.081289
2 0.776096 21.118643
3 0.871314 23.709665
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.491965290004202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2840 %
Double Excitation Contribution (+/-): 0.1318 % / 99.5842 %
||T1||/||T2|| : 0.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.013202 |
| 3 2 | 1 1 | 17 | | 0.013202 |
| 6 7 | 1 1 | 70 | | -0.030531 |
| 6 7 | 2 1 | 71 | | -0.012551 |
| 7 6 | 1 1 | 55 | | 0.030531 |
| 7 6 | 2 1 | 56 | | 0.012551 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.916826 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.300507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.010658
Printed all double excitations greater than 0.199716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4681 %
Double Excitation Contribution (+/-): 0.1338 % / 96.3981 %
||T1||/||T2|| : 0.1895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.120392 |
| 3 2 | 1 1 | 17 | | 0.120392 |
| 6 7 | 1 1 | 70 | | 0.046577 |
| 7 6 | 1 1 | 55 | | -0.046577 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.296081 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.899204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.037246
Printed all double excitations greater than 0.196501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1729 %
Double Excitation Contribution (+/-): 0.3649 % / 1.4622 %
||T1||/||T2|| : 7.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.488001 |
| 3 2 | 1 1 | 17 | | -0.488001 |
| 6 7 | 1 1 | 70 | | 0.498487 |
| 7 6 | 1 1 | 55 | | 0.498487 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.038525 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.038525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198164
Printed all double excitations greater than 0.027034
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= 0.776096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373976 10.176407
2 0.781910 21.276863
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= 0.781910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373768 10.170746
2 0.781566 21.267497
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= 0.781566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373780 10.171081
2 0.781586 21.268031
Converged root to diff. -0.000020 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.581693725901829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2897 %
Double Excitation Contribution (+/-): 0.1315 % / 99.5788 %
||T1||/||T2|| : 0.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.013390 |
| 3 2 | 1 1 | 17 | | 0.013390 |
| 6 7 | 1 1 | 70 | | -0.030899 |
| 6 7 | 2 1 | 71 | | -0.012579 |
| 7 6 | 1 1 | 55 | | 0.030899 |
| 7 6 | 2 1 | 56 | | 0.012579 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.915211 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.304557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.010766
Printed all double excitations greater than 0.199710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8674 %
Double Excitation Contribution (+/-): 0.1340 % / 95.9986 %
||T1||/||T2|| : 0.2006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.126550 |
| 3 2 | 1 1 | 17 | | 0.126550 |
| 6 7 | 1 1 | 70 | | 0.051139 |
| 7 6 | 1 1 | 55 | | -0.051139 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.298400 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.895643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.039332
Printed all double excitations greater than 0.196094
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386906 10.528241
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386523 10.517830
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386534 10.518133
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.976745190272226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3123 %
Double Excitation Contribution (+/-): 0.1304 % / 99.5573 %
||T1||/||T2|| : 0.0560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.014094 |
| 3 2 | 1 1 | 17 | | 0.014094 |
| 6 7 | 1 1 | 70 | | -0.032302 |
| 6 7 | 2 1 | 71 | | -0.012684 |
| 7 6 | 1 1 | 55 | | 0.032302 |
| 7 6 | 2 1 | 56 | | 0.012684 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.909367 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.318898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.011177
Printed all double excitations greater than 0.199687
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.854041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5559902091 15.1292631961
2 0.7734519860 21.0466991601
3 0.7902269740 21.5031698026
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.807289281158830
@@ 5 2 -198.589827504190936
@@ 5 3 -198.573052516233588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0237 %
Double Excitation Contribution : 5.9763 %
||T1||/||T2|| : 3.9665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.226402 |
| 3 7 | 1 1 | 129 | | -0.226402 |
| 5 1 | 1 2 | 29 | | 0.894732 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117303 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.079917 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.079917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193932
Printed all double excitations greater than 0.048893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9525 %
Double Excitation Contribution : 45.0475 %
||T1||/||T2|| : 1.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.519174 |
| 3 7 | 1 1 | 129 | | -0.519174 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.433779 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.433779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.148260
Printed all double excitations greater than 0.134235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.7850 %
Double Excitation Contribution : 50.2150 %
||T1||/||T2|| : 0.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.496758 |
| 3 7 | 1 1 | 129 | | -0.496758 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.466955 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.466955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.141117
Printed all double excitations greater than 0.141725
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= 0.790227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556430 15.141218
2 0.775182 21.093772
3 0.792848 21.574494
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= 0.792848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556413 15.140772
2 0.775123 21.092169
3 0.792732 21.571334
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= 0.792732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556414 15.140791
2 0.775126 21.092238
3 0.792737 21.571472
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.570542440905200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0526 %
Double Excitation Contribution : 5.9474 %
||T1||/||T2|| : 3.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.227387 |
| 3 7 | 1 1 | 129 | | -0.227387 |
| 5 1 | 1 2 | 29 | | 0.894340 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117284 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.079154 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.079154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193961
Printed all double excitations greater than 0.048775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8537 %
Double Excitation Contribution : 34.1463 %
||T1||/||T2|| : 1.3887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.568719 |
| 3 7 | 1 1 | 129 | | -0.568719 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.366651 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.366651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.162301
Printed all double excitations greater than 0.116870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4699 %
Double Excitation Contribution : 61.5301 %
||T1||/||T2|| : 0.7907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.436920 |
| 3 7 | 1 1 | 129 | | -0.436920 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.523159 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.523159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.124048
Printed all double excitations greater than 0.156882
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= 0.775126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556531 15.143970
2 0.775506 21.102587
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= 0.775506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556528 15.143906
2 0.775500 21.102424
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.587779668368938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0590 %
Double Excitation Contribution : 5.9410 %
||T1||/||T2|| : 3.9790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.227595 |
| 3 7 | 1 1 | 129 | | -0.227595 |
| 5 1 | 1 2 | 29 | | 0.894255 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117287 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.078982 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.078982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193968
Printed all double excitations greater than 0.048748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4543 %
Double Excitation Contribution : 31.5457 %
||T1||/||T2|| : 1.4731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.579931 |
| 3 7 | 1 1 | 129 | | -0.579931 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.348814 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.348814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.165474
Printed all double excitations greater than 0.112331
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557884 15.180802
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557877 15.180605
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.805402487897652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1472 %
Double Excitation Contribution : 5.8528 %
||T1||/||T2|| : 4.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.230546 |
| 3 7 | 1 1 | 129 | | -0.230546 |
| 5 1 | 1 2 | 29 | | 0.893065 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117195 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.076675 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.076675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.194059
Printed all double excitations greater than 0.048385
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.742074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2947122720 8.0195288640
2 0.4613975231 12.5552652738
3 0.7429038947 20.2154433091
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.068567218262388
@@ 5 2 -198.901881967162296
@@ 5 3 -198.620375595556936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.1324 % / 0.5294 %
||T1||/||T2|| : 12.2523
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 | | 0.967976 |
| 5 1 | 2 2 | 30 | | -0.220998 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003393 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008750 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010773 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012256 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005721 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003627 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008268 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003490 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003710 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004937 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004056 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006961 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012735 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004283 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004454 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006071 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003452 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006071 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003452 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010377 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009790 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003351 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003351 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010859 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003347 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003421 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003541 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005555 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004347 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008268 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013838 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006131 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003477 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005148 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007831 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005076 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003752 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004000 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005120 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006464 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003402 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003614 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003752 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004000 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005120 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006464 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003402 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003614 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004777 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003487 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004262 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003927 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004194 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003314 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004777 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003487 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004262 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005562 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004113 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003422 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003276 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003912 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004113 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003422 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003276 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003912 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003918 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005537 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004187 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004122 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005551 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003283 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004004 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007071 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010551 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004187 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004122 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005551 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003283 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007071 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010551 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004004 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008156 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004309 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004555 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003777 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010056 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003441 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003384 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004632 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010402 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005337 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004866 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006546 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003724 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008156 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004309 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004555 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003777 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010056 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003441 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003384 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004632 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010402 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005337 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004866 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006546 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9929 %
Double Excitation Contribution (+/-): 0.1179 % / 98.8892 %
||T1||/||T2|| : 0.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.048137 |
| 3 7 | 1 1 | 129 | | -0.048137 |
| 5 1 | 1 2 | 29 | | 0.058612 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.680211 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.680211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.019929
Printed all double excitations greater than 0.199005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1001 %
Double Excitation Contribution (+/-): 0.6598 % / 1.2401 %
||T1||/||T2|| : 7.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.679349 |
| 3 7 | 1 1 | 129 | | 0.679350 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050470 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.050470 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037943 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.037943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
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= 0.742904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294711 8.019498
2 0.461377 12.554712
3 0.742907 20.215536
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.620372196739339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.1324 % / 0.5294 %
||T1||/||T2|| : 12.2522
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 | | 0.967976 |
| 5 1 | 2 2 | 30 | | -0.220998 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003393 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008750 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010773 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012256 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005721 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003627 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008268 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003490 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003710 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004937 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004056 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006961 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012735 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004283 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004454 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006071 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003452 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006071 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003452 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010377 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009790 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003351 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003351 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010859 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003347 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003421 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003541 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005555 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004347 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008268 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013838 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006131 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003477 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005148 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007831 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005076 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003752 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004000 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005120 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006464 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003402 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003614 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003752 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004000 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005120 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006464 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003402 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003614 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004777 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003487 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004262 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003927 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004194 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003314 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004777 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003487 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004262 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005562 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004113 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003422 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003276 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003912 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004113 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003422 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003276 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003912 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003918 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005537 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004187 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004122 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005551 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003283 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004004 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007071 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010551 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004187 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004122 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005551 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003283 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007071 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010551 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004004 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008156 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004309 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004555 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003777 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010056 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003441 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003384 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004632 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010404 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005337 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004866 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006546 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003724 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008156 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004309 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004555 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003777 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010056 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003441 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003384 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004632 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010404 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005337 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004866 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006546 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9928 %
Double Excitation Contribution (+/-): 0.1179 % / 98.8892 %
||T1||/||T2|| : 0.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.048131 |
| 3 7 | 1 1 | 129 | | -0.048131 |
| 5 1 | 1 2 | 29 | | 0.058618 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.680212 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.680212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.019928
Printed all double excitations greater than 0.199005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1001 %
Double Excitation Contribution (+/-): 0.6598 % / 1.2401 %
||T1||/||T2|| : 7.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.679349 |
| 3 7 | 1 1 | 129 | | 0.679350 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050470 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.050470 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037943 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.037943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027567
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= 0.461377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295185 8.032395
2 0.467951 12.733584
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= 0.467951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295177 8.032183
2 0.467806 12.729659
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= 0.467806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295177 8.032188
2 0.467810 12.729745
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.895469962124452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3435 %
Double Excitation Contribution (+/-): 0.1318 % / 0.5248 %
||T1||/||T2|| : 12.3012
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 | | 0.967992 |
| 5 1 | 2 2 | 30 | | -0.220981 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003390 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008710 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010722 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012233 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005716 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003625 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008246 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003478 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003704 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004906 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004049 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006950 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012703 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004269 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004453 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006020 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003449 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006020 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003449 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010345 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009756 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003344 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003344 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010843 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003343 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003418 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003540 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005551 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004344 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008246 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013739 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006099 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003471 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005128 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007806 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005064 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003716 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003993 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005075 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006411 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003396 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003605 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003716 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003993 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005075 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006411 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003396 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003605 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004766 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003485 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004260 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003931 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004195 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003303 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004766 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003485 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004260 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005549 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004117 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003425 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003267 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003921 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004117 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003425 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003267 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003921 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003924 |
| 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003244 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005536 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004168 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004115 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005560 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003281 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004001 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007042 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010513 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004168 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004115 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005560 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003281 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007042 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010513 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004001 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008089 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004304 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004535 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003768 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009974 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003432 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003383 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004589 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010011 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005217 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004831 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006524 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003716 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008089 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004304 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004535 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003768 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009974 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003432 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003383 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004589 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010011 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005217 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004831 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006524 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.003241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0133 %
Double Excitation Contribution (+/-): 0.1170 % / 98.8697 %
||T1||/||T2|| : 0.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.050013 |
| 3 7 | 1 1 | 129 | | -0.050013 |
| 5 1 | 1 2 | 29 | | 0.056871 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.679986 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.679986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.020132
Printed all double excitations greater than 0.198984
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295438 8.039286
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295438 8.039278
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 -199.067841438626573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3458 %
Double Excitation Contribution (+/-): 0.1314 % / 0.5228 %
||T1||/||T2|| : 12.3228
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 | | 0.967999 |
| 5 1 | 2 2 | 30 | | -0.220971 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003389 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008688 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010692 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012219 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005713 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003624 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008229 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003470 |
| 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003700 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004888 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004045 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006944 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012685 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004260 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003534 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003534 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004452 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005993 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003447 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005993 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003447 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010328 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009737 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003340 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003340 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010834 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003341 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003417 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003539 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005549 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004342 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008229 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013685 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006081 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003467 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005116 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007790 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005055 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003698 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003989 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005050 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006381 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003393 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003599 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003698 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003989 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005050 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006381 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003393 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003599 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004762 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003485 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004260 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003935 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004196 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003296 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004762 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003485 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004260 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005540 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004118 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003425 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003261 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003926 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004118 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003425 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003261 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003926 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003927 |
| 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003244 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005534 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004156 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004111 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005566 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003281 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004000 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007024 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010493 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004156 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004111 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005566 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003281 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007024 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010493 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004000 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008053 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004301 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004525 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003763 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009929 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003428 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003382 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004566 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009938 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005174 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004812 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006510 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003709 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008053 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004301 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004525 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003763 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009929 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003428 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003382 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004566 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009938 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005174 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004812 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006510 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003235
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.850667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088317242 8.4037387037
2 0.6757811689 18.3889410283
3 0.7219333288 19.6448051842
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.054447766024197
@@ 6 2 -198.687498321352251
@@ 6 3 -198.641346161424082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2320 %
Double Excitation Contribution : 17.7680 %
||T1||/||T2|| : 2.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.888994 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.360604 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.093202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.181364
Printed all double excitations greater than 0.084304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0384 %
Double Excitation Contribution : 6.9616 %
||T1||/||T2|| : 3.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.951152 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056922 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.142708 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.057103 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061875 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192913
Printed all double excitations greater than 0.052770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8021 %
Double Excitation Contribution : 87.1979 %
||T1||/||T2|| : 0.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.124156 |
| 5 2 | 1 1 | 31 | | 0.320356 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.869750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.071560
Printed all double excitations greater than 0.186760
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= 0.721933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309377 8.418576
2 0.675634 18.384940
3 0.725730 19.748115
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= 0.725730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309362 8.418177
2 0.675637 18.385014
3 0.725622 19.745170
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= 0.725622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309363 8.418189
2 0.675637 18.385007
3 0.725625 19.745254
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.637654729458063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4698 %
Double Excitation Contribution : 17.5302 %
||T1||/||T2|| : 2.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.890324 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.357673 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.181626
Printed all double excitations greater than 0.083738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1310 %
Double Excitation Contribution : 6.8690 %
||T1||/||T2|| : 3.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.951594 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056673 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141464 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056568 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061366 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8027 %
Double Excitation Contribution : 87.1973 %
||T1||/||T2|| : 0.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.127663 |
| 5 2 | 1 1 | 31 | | 0.318684 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.869491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.071562
Printed all double excitations greater than 0.186759
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= 0.675637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309567 8.423735
2 0.675589 18.383719
Converged root to diff. 0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.687690240044731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5584 %
Double Excitation Contribution : 17.4416 %
||T1||/||T2|| : 2.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.890819 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.356567 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.181723
Printed all double excitations greater than 0.083526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1651 %
Double Excitation Contribution : 6.8349 %
||T1||/||T2|| : 3.6920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.951761 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056581 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141007 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056370 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061176 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193044
Printed all double excitations greater than 0.052287
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310957 8.461571
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310952 8.461445
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.052327107145061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1367 %
Double Excitation Contribution : 16.8633 %
||T1||/||T2|| : 2.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.894040 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.349323 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.091692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.182359
Printed all double excitations greater than 0.082130
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.800489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2870814200 7.8118828204
2 0.6458153365 17.5735292512
3 0.6618878172 18.0108836986
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.076198070186166
@@ 6 2 -198.717464153696824
@@ 6 3 -198.701391673002121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5648 %
Double Excitation Contribution (+/-): 0.1924 % / 3.2428 %
||T1||/||T2|| : 5.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.960266 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.147715 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.044035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196535
Printed all double excitations greater than 0.037068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8396 %
Double Excitation Contribution (+/-): 2.8892 % / 67.2712 %
||T1||/||T2|| : 0.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.270293 |
| 1 6 | 2 1 | 83 | | 0.203749 |
| 5 2 | 1 1 | 31 | | 0.407235 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.769015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.109251
Printed all double excitations greater than 0.167524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution (+/-): 0.7323 % / 3.1958 %
||T1||/||T2|| : 4.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.961868 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.112458 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.043934 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.071833 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.053982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039639
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= 0.661888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287483 7.822805
2 0.649936 17.685670
3 0.661933 18.012126
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.701346035548227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6220 %
Double Excitation Contribution (+/-): 0.1918 % / 3.1861 %
||T1||/||T2|| : 5.3482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.960610 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.146053 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0037 %
Double Excitation Contribution (+/-): 2.7299 % / 63.2664 %
||T1||/||T2|| : 0.7178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.350235 |
| 1 6 | 2 1 | 83 | | 0.210831 |
| 5 2 | 1 1 | 31 | | 0.393723 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.745376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.116625
Printed all double excitations greater than 0.162476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7042 %
Double Excitation Contribution (+/-): 0.7758 % / 4.5200 %
||T1||/||T2|| : 4.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.953871 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.155672 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.052008 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.070966 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.052808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046025
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= 0.649936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287517 7.823744
2 0.650270 17.694739
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= 0.650270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287517 7.823739
2 0.650262 17.694525
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.713017651112892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6265 %
Double Excitation Contribution (+/-): 0.1918 % / 3.1817 %
||T1||/||T2|| : 5.3519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.960636 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.145919 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5358 %
Double Excitation Contribution (+/-): 2.7107 % / 62.7535 %
||T1||/||T2|| : 0.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.359274 |
| 1 6 | 2 1 | 83 | | 0.211403 |
| 5 2 | 1 1 | 31 | | 0.392040 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.742310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.117534
Printed all double excitations greater than 0.161820
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288483 7.850031
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288484 7.850040
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 -199.074795832633868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7516 %
Double Excitation Contribution (+/-): 0.1908 % / 3.0575 %
||T1||/||T2|| : 5.4575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.961387 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.142231 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036046
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.850667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088317242 8.4037387037
2 0.6757811689 18.3889410283
3 0.7219333288 19.6448051842
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.054447766024197
@@ 7 2 -198.687498321352251
@@ 7 3 -198.641346161424053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2320 %
Double Excitation Contribution : 17.7680 %
||T1||/||T2|| : 2.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.888994 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.360604 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.093202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.181364
Printed all double excitations greater than 0.084304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0384 %
Double Excitation Contribution : 6.9616 %
||T1||/||T2|| : 3.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.951152 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056922 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.142708 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.057103 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061875 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192913
Printed all double excitations greater than 0.052770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8021 %
Double Excitation Contribution : 87.1979 %
||T1||/||T2|| : 0.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.124156 |
| 5 3 | 1 1 | 39 | | 0.320356 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.869750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.071560
Printed all double excitations greater than 0.186760
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= 0.721933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309377 8.418576
2 0.675634 18.384940
3 0.725730 19.748115
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= 0.725730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309362 8.418177
2 0.675637 18.385014
3 0.725622 19.745170
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= 0.725622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309363 8.418189
2 0.675637 18.385007
3 0.725625 19.745254
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.637654729458063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4698 %
Double Excitation Contribution : 17.5302 %
||T1||/||T2|| : 2.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.890324 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.357673 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.181626
Printed all double excitations greater than 0.083738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1310 %
Double Excitation Contribution : 6.8690 %
||T1||/||T2|| : 3.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.951594 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056673 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141464 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056568 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061366 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8027 %
Double Excitation Contribution : 87.1973 %
||T1||/||T2|| : 0.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.127663 |
| 5 3 | 1 1 | 39 | | 0.318684 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.869491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.071562
Printed all double excitations greater than 0.186759
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= 0.675637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309567 8.423735
2 0.675589 18.383719
Converged root to diff. 0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.687690240044731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5584 %
Double Excitation Contribution : 17.4416 %
||T1||/||T2|| : 2.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.890819 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.356567 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.181723
Printed all double excitations greater than 0.083526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1651 %
Double Excitation Contribution : 6.8349 %
||T1||/||T2|| : 3.6920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.951761 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056581 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141007 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056370 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061176 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193044
Printed all double excitations greater than 0.052287
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310957 8.461571
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310952 8.461445
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.052327107145061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1367 %
Double Excitation Contribution : 16.8633 %
||T1||/||T2|| : 2.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.894040 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.349323 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.091692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.182359
Printed all double excitations greater than 0.082130
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.800489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2870814200 7.8118828204
2 0.6458153365 17.5735292512
3 0.6618878172 18.0108836986
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.076198070186166
@@ 7 2 -198.717464153696795
@@ 7 3 -198.701391673002121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5648 %
Double Excitation Contribution (+/-): 0.1924 % / 3.2428 %
||T1||/||T2|| : 5.3019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.960266 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.147715 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.044035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196535
Printed all double excitations greater than 0.037068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8396 %
Double Excitation Contribution (+/-): 2.8892 % / 67.2712 %
||T1||/||T2|| : 0.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.270293 |
| 1 7 | 2 1 | 91 | | 0.203749 |
| 5 3 | 1 1 | 39 | | 0.407235 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.769015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.109251
Printed all double excitations greater than 0.167524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution (+/-): 0.7323 % / 3.1958 %
||T1||/||T2|| : 4.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.961868 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.112458 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.043934 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.071833 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.053982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039639
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= 0.661888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287483 7.822805
2 0.649936 17.685670
3 0.661933 18.012126
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.701346035548227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6220 %
Double Excitation Contribution (+/-): 0.1918 % / 3.1861 %
||T1||/||T2|| : 5.3482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.960610 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.146053 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0037 %
Double Excitation Contribution (+/-): 2.7299 % / 63.2664 %
||T1||/||T2|| : 0.7178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.350235 |
| 1 7 | 2 1 | 91 | | 0.210831 |
| 5 3 | 1 1 | 39 | | 0.393723 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.745376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.116625
Printed all double excitations greater than 0.162476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7042 %
Double Excitation Contribution (+/-): 0.7758 % / 4.5200 %
||T1||/||T2|| : 4.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.953871 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.155672 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.052008 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.070966 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.052808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046025
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= 0.649936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287517 7.823744
2 0.650270 17.694739
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= 0.650270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287517 7.823739
2 0.650262 17.694525
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.713017651112892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6265 %
Double Excitation Contribution (+/-): 0.1918 % / 3.1817 %
||T1||/||T2|| : 5.3519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.960636 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.145919 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5358 %
Double Excitation Contribution (+/-): 2.7107 % / 62.7535 %
||T1||/||T2|| : 0.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.359274 |
| 1 7 | 2 1 | 91 | | 0.211403 |
| 5 3 | 1 1 | 39 | | 0.392040 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.742310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.117534
Printed all double excitations greater than 0.161820
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288483 7.850031
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288484 7.850040
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 -199.074795832633868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7516 %
Double Excitation Contribution (+/-): 0.1908 % / 3.0575 %
||T1||/||T2|| : 5.4575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.961387 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.142231 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036046
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.783823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4543163008 12.3625754132
2 0.7753234781 21.0976250495
3 0.7834983609 21.3200749251
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.908963189460650
@@ 8 2 -198.587956012135749
@@ 8 3 -198.579781129379256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1327 %
Double Excitation Contribution : 99.8673 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.022009 |
| 3 6 | 1 1 | 55 | | 0.022009 |
| 6 3 | 1 1 | 32 | | -0.010087 |
| 7 2 | 1 1 | 17 | | 0.010087 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683599 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.007287
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1983 %
Double Excitation Contribution : 32.8017 %
||T1||/||T2|| : 1.4313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.574544 |
| 3 6 | 1 1 | 55 | | 0.574544 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.357532 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.357532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.163949
Printed all double excitations greater than 0.114546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6920 %
Double Excitation Contribution : 6.3080 %
||T1||/||T2|| : 3.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.679383 |
| 3 6 | 1 1 | 55 | | -0.679383 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.103216 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193589
Printed all double excitations greater than 0.050232
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= 0.783498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454325 12.362799
2 0.775329 21.097773
3 0.783498 21.320054
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.579781915109635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1327 %
Double Excitation Contribution : 99.8673 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.022010 |
| 3 6 | 1 1 | 55 | | 0.022010 |
| 6 3 | 1 1 | 32 | | -0.010087 |
| 7 2 | 1 1 | 17 | | 0.010087 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683599 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.007287
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1983 %
Double Excitation Contribution : 32.8017 %
||T1||/||T2|| : 1.4313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.574544 |
| 3 6 | 1 1 | 55 | | 0.574544 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.357532 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.357532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.163949
Printed all double excitations greater than 0.114546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6920 %
Double Excitation Contribution : 6.3080 %
||T1||/||T2|| : 3.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.679383 |
| 3 6 | 1 1 | 55 | | -0.679383 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.103216 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193589
Printed all double excitations greater than 0.050232
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= 0.775329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454531 12.368420
2 0.775502 21.102491
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= 0.775502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454527 12.368301
2 0.775500 21.102416
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.587779934503118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1329 %
Double Excitation Contribution : 99.8671 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.022024 |
| 3 6 | 1 1 | 55 | | 0.022024 |
| 6 3 | 1 1 | 32 | | -0.010096 |
| 7 2 | 1 1 | 17 | | 0.010096 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683596 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.007291
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4235 %
Double Excitation Contribution : 31.5765 %
||T1||/||T2|| : 1.4720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.579796 |
| 3 6 | 1 1 | 55 | | 0.579796 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.349031 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.349031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.165437
Printed all double excitations greater than 0.112386
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462155 12.575873
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.462155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461984 12.571221
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461988 12.571325
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.901291767659075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1424 %
Double Excitation Contribution : 99.8576 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.022957 |
| 3 6 | 1 1 | 55 | | 0.022957 |
| 6 3 | 1 1 | 32 | | -0.010307 |
| 7 2 | 1 1 | 17 | | 0.010307 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683379 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.007546
Printed all double excitations greater than 0.199858
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.782603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4575895098 12.4516439613
2 0.6977328228 18.9862759166
3 0.7670140216 20.8715132352
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.905689980445175
@@ 8 2 -198.665546667449803
@@ 8 3 -198.596265468669856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5611 %
Double Excitation Contribution (+/-): 0.1242 % / 99.3147 %
||T1||/||T2|| : 0.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.045875 |
| 3 6 | 1 1 | 55 | | -0.045875 |
| 6 3 | 1 1 | 32 | | -0.019641 |
| 7 2 | 1 1 | 17 | | -0.019641 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681781 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.014981
Printed all double excitations greater than 0.199438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5671 %
Double Excitation Contribution (+/-): 0.1597 % / 95.2732 %
||T1||/||T2|| : 0.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.142915 |
| 3 6 | 1 1 | 55 | | -0.142915 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.663975 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.663975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.042741
Printed all double excitations greater than 0.195380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8607 %
Double Excitation Contribution (+/-): 0.5938 % / 1.5456 %
||T1||/||T2|| : 6.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690671 |
| 3 6 | 1 1 | 55 | | 0.690671 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051966 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.051966 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.039199 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.039199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029253
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= 0.767014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457981 12.462284
2 0.698811 19.015609
3 0.766997 20.871039
Converged root to diff. 0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.596282883095171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5632 %
Double Excitation Contribution (+/-): 0.1241 % / 99.3127 %
||T1||/||T2|| : 0.0753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.045978 |
| 3 6 | 1 1 | 55 | | -0.045978 |
| 6 3 | 1 1 | 32 | | -0.019658 |
| 7 2 | 1 1 | 17 | | -0.019658 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681769 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.015009
Printed all double excitations greater than 0.199436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7001 %
Double Excitation Contribution (+/-): 0.1597 % / 95.1403 %
||T1||/||T2|| : 0.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.145105 |
| 3 6 | 1 1 | 55 | | -0.145105 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.663402 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.663402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.043359
Printed all double excitations greater than 0.195243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8633 %
Double Excitation Contribution (+/-): 0.5930 % / 1.5437 %
||T1||/||T2|| : 6.7677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690686 |
| 3 6 | 1 1 | 55 | | 0.690686 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051931 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.051931 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.039170 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.039170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029235
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= 0.698811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459663 12.508067
2 0.703395 19.140350
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= 0.703395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459552 12.505058
2 0.703095 19.132182
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= 0.703095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459560 12.505255
2 0.703113 19.132691
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.660166009326531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5719 %
Double Excitation Contribution (+/-): 0.1239 % / 99.3043 %
||T1||/||T2|| : 0.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.046397 |
| 3 6 | 1 1 | 55 | | -0.046397 |
| 6 3 | 1 1 | 32 | | -0.019763 |
| 7 2 | 1 1 | 17 | | -0.019763 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681691 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.015124
Printed all double excitations greater than 0.199427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2910 %
Double Excitation Contribution (+/-): 0.1619 % / 94.5471 %
||T1||/||T2|| : 0.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.154491 |
| 3 6 | 1 1 | 55 | | -0.154491 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.660898 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.660898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.046004
Printed all double excitations greater than 0.194637
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465233 12.659626
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465107 12.656192
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465109 12.656268
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.898170195728142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6018 %
Double Excitation Contribution (+/-): 0.1232 % / 99.2750 %
||T1||/||T2|| : 0.0778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.047839 |
| 3 6 | 1 1 | 55 | | -0.047839 |
| 6 3 | 1 1 | 32 | | -0.020033 |
| 7 2 | 1 1 | 17 | | -0.020033 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681464 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.015515
Printed all double excitations greater than 0.199397
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7726845945
Total MP2 energy: -199.3426233492
Total CC2 energy: -199.3503874016
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8909965 | 24.24525 | 195551.125 | 96.08 |
| ^1Ag | 2 | 0.8951857 | 24.35924 | 196470.541 | 95.17 |
| ^1Ag | 3 | 0.9049253 | 24.62427 | 198608.135 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8307351 | 22.60545 | 182325.287 | 98.89 |
| ^3Ag | 2 | 0.8688765 | 23.64333 | 190696.349 | 98.70 |
| ^3Ag | 3 | 0.8762101 | 23.84289 | 192305.893 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1951644 | 5.31069 | 42833.633 | 95.80 |
| ^1B3u | 2 | 0.7387604 | 20.10269 | 162139.155 | 94.21 |
| ^1B3u | 3 | 0.8044772 | 21.89094 | 176562.336 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1475906 | 4.01614 | 32392.386 | 98.80 |
| ^3B3u | 2 | 0.7240054 | 19.70119 | 158900.823 | 98.10 |
| ^3B3u | 3 | 0.7878072 | 21.43732 | 172903.696 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1951644 | 5.31069 | 42833.633 | 95.80 |
| ^1B2u | 2 | 0.7387604 | 20.10269 | 162139.155 | 94.21 |
| ^1B2u | 3 | 0.8044772 | 21.89094 | 176562.336 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1475906 | 4.01614 | 32392.386 | 98.80 |
| ^3B2u | 2 | 0.7240054 | 19.70119 | 158900.823 | 98.10 |
| ^3B2u | 3 | 0.7878072 | 21.43732 | 172903.696 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8909724 | 24.24459 | 195545.837 | 96.00 |
| ^1B1g | 2 | 0.8909963 | 24.24524 | 195551.076 | 95.71 |
| ^1B1g | 3 | 0.9072089 | 24.68641 | 199109.340 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8688763 | 23.64333 | 190696.309 | 98.70 |
| ^3B1g | 2 | 0.8913244 | 24.25417 | 195623.088 | 98.48 |
| ^3B1g | 3 | 0.9060767 | 24.65560 | 198860.842 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5687263 | 15.47583 | 124821.000 | 96.60 |
| ^1B1u | 2 | 0.7671209 | 20.87442 | 168363.564 | 94.73 |
| ^1B1u | 3 | 0.8293057 | 22.56656 | 182011.554 | 93.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3054810 | 8.31256 | 67045.324 | 99.49 |
| ^3B1u | 2 | 0.7329096 | 19.94348 | 160855.058 | 98.31 |
| ^3B1u | 3 | 0.7542497 | 20.52418 | 165538.679 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3379886 | 9.19714 | 74179.917 | 94.35 |
| ^1B2g | 2 | 0.6605381 | 17.97416 | 144971.350 | 94.52 |
| ^1B2g | 3 | 0.8506988 | 23.14869 | 186706.809 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3014111 | 8.20181 | 66152.095 | 98.58 |
| ^3B2g | 2 | 0.6479403 | 17.63135 | 142206.449 | 97.99 |
| ^3B2g | 3 | 0.8443476 | 22.97587 | 185312.876 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3379886 | 9.19714 | 74179.917 | 94.35 |
| ^1B3g | 2 | 0.6605381 | 17.97416 | 144971.350 | 94.52 |
| ^1B3g | 3 | 0.8506988 | 23.14869 | 186706.809 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3014111 | 8.20181 | 66152.095 | 98.58 |
| ^3B3g | 2 | 0.6479403 | 17.63135 | 142206.449 | 97.99 |
| ^3B3g | 3 | 0.8443476 | 22.97587 | 185312.876 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7671209 | 20.87442 | 168363.583 | 94.73 |
| ^1Au | 2 | 0.7688946 | 20.92269 | 168752.851 | 94.89 |
| ^1Au | 3 | 1.0303971 | 28.03853 | 226146.022 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7542539 | 20.52429 | 165539.604 | 98.08 |
| ^3Au | 2 | 0.7691016 | 20.92832 | 168798.290 | 97.91 |
| ^3Au | 3 | 1.0226791 | 27.82851 | 224452.113 | 97.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4593909077
2 ^1Ag -198.4552017433
3 ^1Ag -198.4454621443
1 ^3Ag -198.5196522629
2 ^3Ag -198.4815108981
3 ^3Ag -198.4741772733
1 ^1B3u -199.1552230079
2 ^1B3u -198.6116270485
3 ^1B3u -198.5459101980
1 ^3B3u -199.2027968298
2 ^3B3u -198.6263819727
3 ^3B3u -198.5625801908
1 ^1B2u -199.1552230079
2 ^1B2u -198.6116270485
3 ^1B2u -198.5459101980
1 ^3B2u -199.2027968298
2 ^3B2u -198.6263819727
3 ^3B2u -198.5625801908
1 ^1B1g -198.4594150033
2 ^1B1g -198.4593911323
3 ^1B1g -198.4431784894
1 ^3B1g -198.4815110798
2 ^3B1g -198.4590630196
3 ^3B1g -198.4443107281
1 ^1B1u -198.7816610730
2 ^1B1u -198.5832665507
3 ^1B1u -198.5210817356
1 ^3B1u -199.0449064238
2 ^3B1u -198.6174778243
3 ^3B1u -198.5961376758
1 ^1B2g -199.0123988261
2 ^1B2g -198.6898493240
3 ^1B2g -198.4996885779
1 ^3B2g -199.0489762767
2 ^3B2g -198.7024471369
3 ^3B2g -198.5060398028
1 ^1B3g -199.0123988261
2 ^1B3g -198.6898493240
3 ^1B3g -198.4996885779
1 ^3B3g -199.0489762767
2 ^3B3g -198.7024471369
3 ^3B3g -198.5060398028
1 ^1Au -198.5832664683
2 ^1Au -198.5814928291
3 ^1Au -198.3199903006
1 ^3Au -198.5961334616
2 ^3Au -198.5812857960
3 ^3Au -198.3277083186
Total SCF energy: -198.7726845945
Total RSTAR energy: -199.3503874016
Total CCSD energy: -199.3423850797
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5622695 | 15.30013 | 123403.894 | 0.36 |
| ^1Ag | 2 | 0.5696725 | 15.50158 | 125028.669 | 0.84 |
| ^1Ag | 3 | 0.8915384 | 24.25999 | 195670.061 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8296992 | 22.57726 | 182097.926 | 98.83 |
| ^3Ag | 2 | 0.8712659 | 23.70835 | 191220.756 | 98.74 |
| ^3Ag | 3 | 0.8718277 | 23.72364 | 191344.050 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1917563 | 5.21795 | 42085.646 | 94.16 |
| ^1B3u | 2 | 0.7545693 | 20.53287 | 165608.813 | 94.95 |
| ^1B3u | 3 | 0.8270595 | 22.50543 | 181518.570 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1441298 | 3.92197 | 31632.845 | 98.60 |
| ^3B3u | 2 | 0.7341872 | 19.97825 | 161135.469 | 98.44 |
| ^3B3u | 3 | 0.8117806 | 22.08967 | 178165.251 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1917563 | 5.21795 | 42085.646 | 94.16 |
| ^1B2u | 2 | 0.7545693 | 20.53287 | 165608.813 | 94.95 |
| ^1B2u | 3 | 0.8270595 | 22.50543 | 181518.570 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1441298 | 3.92197 | 31632.845 | 98.60 |
| ^3B2u | 2 | 0.7341872 | 19.97825 | 161135.469 | 98.44 |
| ^3B2u | 3 | 0.8117806 | 22.08967 | 178165.251 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5622695 | 15.30013 | 123403.883 | 0.19 |
| ^1B1g | 2 | 0.8953058 | 24.36251 | 196496.907 | 95.41 |
| ^1B1g | 3 | 0.8958935 | 24.37850 | 196625.893 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5484047 | 14.92285 | 120360.921 | 0.70 |
| ^3B1g | 2 | 0.8712638 | 23.70829 | 191220.306 | 98.74 |
| ^3B1g | 3 | 0.8945516 | 24.34199 | 196331.391 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5666396 | 15.41905 | 124363.013 | 95.37 |
| ^1B1u | 2 | 0.7810488 | 21.25342 | 171420.405 | 95.20 |
| ^1B1u | 3 | 0.8540408 | 23.23963 | 187440.298 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2911354 | 7.92220 | 63896.824 | 99.42 |
| ^3B1u | 2 | 0.6124154 | 16.66467 | 134409.645 | 3.02 |
| ^3B1u | 3 | 0.7420741 | 20.19286 | 162866.429 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3228579 | 8.78541 | 70859.109 | 89.32 |
| ^1B2g | 2 | 0.6766203 | 18.41177 | 148500.988 | 95.02 |
| ^1B2g | 3 | 0.8506671 | 23.14783 | 186699.841 | 68.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2944355 | 8.01200 | 64621.114 | 97.94 |
| ^3B2g | 2 | 0.6612006 | 17.99218 | 145116.766 | 98.37 |
| ^3B2g | 3 | 0.8004888 | 21.78241 | 175686.987 | 43.79 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3228579 | 8.78541 | 70859.109 | 89.32 |
| ^1B3g | 2 | 0.6766203 | 18.41177 | 148500.988 | 95.02 |
| ^1B3g | 3 | 0.8506671 | 23.14783 | 186699.841 | 68.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2944355 | 8.01200 | 64621.114 | 97.94 |
| ^3B3g | 2 | 0.6612006 | 17.99218 | 145116.766 | 98.37 |
| ^3B3g | 3 | 0.8004888 | 21.78241 | 175686.987 | 43.79 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6073602 | 16.52711 | 133300.163 | 0.49 |
| ^1Au | 2 | 0.7810475 | 21.25338 | 171420.111 | 95.20 |
| ^1Au | 3 | 0.7838232 | 21.32891 | 172029.297 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6102049 | 16.60452 | 133924.493 | 2.20 |
| ^3Au | 2 | 0.7669229 | 20.86903 | 168320.124 | 98.39 |
| ^3Au | 3 | 0.7826031 | 21.29571 | 171761.517 | 98.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7801155628
2 ^1Ag -198.7727125433
3 ^1Ag -198.4508466742
1 ^3Ag -198.5126858704
2 ^3Ag -198.4711191981
3 ^3Ag -198.4705574290
1 ^1B3u -199.1506287662
2 ^1B3u -198.5878157977
3 ^1B3u -198.5153256109
1 ^3B3u -199.1982552309
2 ^3B3u -198.6081978567
3 ^3B3u -198.5306044572
1 ^1B2u -199.1506287662
2 ^1B2u -198.5878157977
3 ^1B2u -198.5153256109
1 ^3B2u -199.1982552309
2 ^3B2u -198.6081978567
3 ^3B2u -198.5306044572
1 ^1B1g -198.7801156116
2 ^1B1g -198.4470792851
3 ^1B1g -198.4464915848
1 ^3B1g -198.7939803688
2 ^3B1g -198.4711212526
3 ^3B1g -198.4478334342
1 ^1B1u -198.7757454930
2 ^1B1u -198.5613362374
3 ^1B1u -198.4883442333
1 ^3B1u -199.0512497272
2 ^3B1u -198.7299696698
3 ^3B1u -198.6003110195
1 ^1B2g -199.0195272213
2 ^1B2g -198.6657647854
3 ^1B2g -198.4917180042
1 ^3B2g -199.0479496187
2 ^3B2g -198.6811844386
3 ^3B2g -198.5418962611
1 ^1B3g -199.0195272213
2 ^1B3g -198.6657647854
3 ^1B3g -198.4917180042
1 ^3B3g -199.0479496187
2 ^3B3g -198.6811844386
3 ^3B3g -198.5418962611
1 ^1Au -198.7350248435
2 ^1Au -198.5613375760
3 ^1Au -198.5585619213
1 ^3Au -198.7321801855
2 ^3Au -198.5754621582
3 ^3Au -198.5597820192
Total SCF energy: -198.7726845945
Total RSTAR energy: -199.3423850797
Total CC3 energy: -199.3632794902
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4059872 | 11.04747 | 89103.892 | 0.16 |
| ^1Ag | 2 | 0.4189494 | 11.40019 | 91948.754 | 0.44 |
| ^1Ag | 3 | 0.8217469 | 22.36087 | 180352.601 | 37.75 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8303517 | 22.59502 | 182241.131 | 98.32 |
| ^3Ag | 2 | 0.8677109 | 23.61161 | 190440.518 | 97.86 |
| ^3Ag | 3 | 0.8713149 | 23.70969 | 191231.522 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1891688 | 5.14754 | 41517.747 | 92.32 |
| ^1B3u | 2 | 0.7520396 | 20.46404 | 165053.605 | 92.68 |
| ^1B3u | 3 | 0.8194341 | 22.29794 | 179844.996 | 87.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1436541 | 3.90903 | 31528.432 | 98.22 |
| ^3B3u | 2 | 0.7320382 | 19.91977 | 160663.819 | 97.65 |
| ^3B3u | 3 | 0.7908433 | 21.51994 | 173570.045 | 16.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1891688 | 5.14754 | 41517.747 | 92.32 |
| ^1B2u | 2 | 0.7520396 | 20.46404 | 165053.605 | 92.68 |
| ^1B2u | 3 | 0.8194341 | 22.29794 | 179844.996 | 87.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1436541 | 3.90903 | 31528.432 | 98.22 |
| ^3B2u | 2 | 0.7320382 | 19.91977 | 160663.819 | 97.65 |
| ^3B2u | 3 | 0.7908433 | 21.51994 | 173570.045 | 16.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4059867 | 11.04746 | 89103.782 | 0.09 |
| ^1B1g | 2 | 0.8484544 | 23.08762 | 186214.219 | 5.02 |
| ^1B1g | 3 | 0.8960622 | 24.38309 | 196662.914 | 93.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3865343 | 10.51813 | 84834.472 | 0.31 |
| ^3B1g | 2 | 0.7815858 | 21.26803 | 171538.246 | 3.87 |
| ^3B1g | 3 | 0.8713142 | 23.70967 | 191231.361 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5578770 | 15.18061 | 122439.848 | 94.15 |
| ^1B1u | 2 | 0.7754998 | 21.10242 | 170202.536 | 68.45 |
| ^1B1u | 3 | 0.7927370 | 21.57147 | 173985.670 | 38.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2954381 | 8.03928 | 64841.157 | 99.35 |
| ^3B1u | 2 | 0.4678095 | 12.72974 | 102672.323 | 1.01 |
| ^3B1u | 3 | 0.7429073 | 20.21554 | 163049.303 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3109524 | 8.46144 | 68246.159 | 83.14 |
| ^1B2g | 2 | 0.6755893 | 18.38372 | 148274.700 | 93.17 |
| ^1B2g | 3 | 0.7256248 | 19.74525 | 159256.225 | 12.80 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2884837 | 7.85004 | 63314.844 | 96.75 |
| ^3B2g | 2 | 0.6502618 | 17.69452 | 142715.976 | 34.54 |
| ^3B2g | 3 | 0.6619335 | 18.01213 | 145277.600 | 94.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3109524 | 8.46144 | 68246.159 | 83.14 |
| ^1B3g | 2 | 0.6755893 | 18.38372 | 148274.700 | 93.17 |
| ^1B3g | 3 | 0.7256248 | 19.74525 | 159256.225 | 12.80 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2884837 | 7.85004 | 63314.844 | 96.75 |
| ^3B3g | 2 | 0.6502618 | 17.69452 | 142715.976 | 34.54 |
| ^3B3g | 3 | 0.6619335 | 18.01213 | 145277.600 | 94.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4619877 | 12.57133 | 101394.584 | 0.14 |
| ^1Au | 2 | 0.7754996 | 21.10242 | 170202.478 | 68.42 |
| ^1Au | 3 | 0.7834976 | 21.32005 | 171957.840 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4651093 | 12.65627 | 102079.690 | 0.60 |
| ^3Au | 2 | 0.7031135 | 19.13269 | 154315.571 | 5.29 |
| ^3Au | 3 | 0.7669966 | 20.87104 | 168336.296 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9572922841
2 ^1Ag -198.9443301370
3 ^1Ag -198.5415325675
1 ^3Ag -198.5329277922
2 ^3Ag -198.4955686347
3 ^3Ag -198.4919645579
1 ^1B3u -199.1741107124
2 ^1B3u -198.6112399260
3 ^1B3u -198.5438453881
1 ^3B3u -199.2196253810
2 ^3B3u -198.6312412600
3 ^3B3u -198.5724361684
1 ^1B2u -199.1741107124
2 ^1B2u -198.6112399260
3 ^1B2u -198.5438453881
1 ^3B2u -199.2196253810
2 ^3B2u -198.6312412600
3 ^3B2u -198.5724361684
1 ^1B1g -198.9572927836
2 ^1B1g -198.5148250703
3 ^1B1g -198.4672173122
1 ^3B1g -198.9767451903
2 ^3B1g -198.5816937259
3 ^3B1g -198.4919652900
1 ^1B1u -198.8054024879
2 ^1B1u -198.5877796684
3 ^1B1u -198.5705424409
1 ^3B1u -199.0678414386
2 ^3B1u -198.8954699621
3 ^3B1u -198.6203721967
1 ^1B2g -199.0523271071
2 ^1B2g -198.6876902400
3 ^1B2g -198.6376547295
1 ^3B2g -199.0747958326
2 ^3B2g -198.7130176511
3 ^3B2g -198.7013460355
1 ^1B3g -199.0523271071
2 ^1B3g -198.6876902400
3 ^1B3g -198.6376547295
1 ^3B3g -199.0747958326
2 ^3B3g -198.7130176511
3 ^3B3g -198.7013460355
1 ^1Au -198.9012917677
2 ^1Au -198.5877799345
3 ^1Au -198.5797819151
1 ^3Au -198.8981701957
2 ^3Au -198.6601660093
3 ^3Au -198.5962828831
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 123174.406 30893.017
Date and time (Linux) : Thu Jan 23 04:41:02 2020
Host name : nazare085.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 hours 12 minutes 58 seconds
Total wall time used in DALTON: 8 hours 34 minutes 54 seconds
Date and time (Linux) : Thu Jan 23 04:41:02 2020
Host name : nazare085.cluster
Reference in New Issue View Git Blame Copy Permalink