loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

18674 lines
835 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) : Fri Jan 24 13:56:10 2020
Host name : nazare121
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 1.65000000 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
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 21.351261 0.000000 1.000000 0.000000
IC 21.351261 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23669.75 MHz ( 0.789538 cm-1)
@ Nuclear repulsion energy : 14.848484848485 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N 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
Time used in DERHAM is 0.15 seconds
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 3.47 seconds
Total CPU time used in HERMIT: 3.84 seconds
Total wall time used in HERMIT: 1.01 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
-15.668557 -1.133329 -0.547862
Huckel EHT eigenvalues for symmetry : 2
-0.565228
Huckel EHT eigenvalues for symmetry : 3
-0.565228
Huckel EHT eigenvalues for symmetry : 5
-15.669023 -0.884618 -0.374211
Huckel EHT eigenvalues for symmetry : 6
-0.452172
Huckel EHT eigenvalues for symmetry : 7
-0.452172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 13:56:11 2020
Host name : nazare121
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 14
@ 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 7 | 3 1 1 0 2 0 0 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 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -108.427252259 1.47D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009992
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.517488400 2.55D-01 -9.02D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012141
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.521181662 6.32D-02 -3.69D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011591
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.521607077 1.18D-02 -4.25D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011190
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.521625559 2.06D-03 -1.85D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011177
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.521626043 5.13D-04 -4.84D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011151
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.521626064 7.80D-05 -2.14D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011157
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.521626065 9.40D-06 -7.89D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011157
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.521626065 1.03D-06 -1.17D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011157
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 10 -108.521626065 2.92D-07 -1.28D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -108.521626064995 2.92D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.81793965 -1.15558754 -0.53724467 0.26337110 0.42331017
0.79386370 1.14753249 1.20829907 1.49284919 2.43870835
2.48366305 2.92532282 2.98461517 3.21013537 3.83760838
6.49204359 6.90067507 7.06327025 7.10794086 8.64387470
8.67703479 8.87993866 9.15216502
2 B3u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678
2.58806660 3.10770083 3.15758851 6.77121861 7.06230283
8.58562743 8.70249432 8.77075238 9.16482513 10.80583059
25.84629854
3 B2u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678
2.58806660 3.10770083 3.15758851 6.77121861 7.06230283
8.58562743 8.70249432 8.77075238 9.16482513 10.80583059
25.84629854
4 B1g 0.79386370 2.43870835 2.92532282 6.90067507 7.10794086
8.67703479 8.87993866 10.56796583
5 B1u -15.81748187 -0.94311594 0.11513847 0.34662357 0.55351509
1.00182563 1.22507069 1.38673675 2.23047557 2.92943691
3.03887016 3.11392172 3.12694361 3.89802973 4.77421320
6.72919188 7.11720205 7.40338983 7.87342833 8.69807084
8.94624585 9.17648027
6 B2g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778
3.14266577 3.21642597 3.72794705 7.17498259 7.74321440
8.61580812 8.76654089 9.43294969 9.64780982 12.36909007
25.98059187
7 B3g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778
3.14266577 3.21642597 3.72794705 7.17498259 7.74321440
8.61580812 8.76654089 9.43294969 9.64780982 12.36909007
25.98059187
8 Au 1.00182563 2.92943691 3.11392172 7.11720205 7.40338983
8.94624585 9.17648027 10.96279890
E(LUMO) : -0.05663931 au (symmetry 7)
- E(HOMO) : -0.44541482 au (symmetry 2)
------------------------------------------
gap : 0.38877551 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.668 0.348
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.521626064995
@ Nuclear repulsion: 14.848484848485
@ Electronic energy: -123.370110913480
@ Final gradient norm: 0.000000291626
Date and time (Linux) : Fri Jan 24 13:56:11 2020
Host name : nazare121
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0054 0.0036 0.0914 -0.0220 -0.0000 -0.2417
2 N :s 0.0044 0.6603 0.1760 0.0852 -0.0673 -0.0000 -1.4368
3 N :s 0.0016 0.0058 -0.0002 -0.7835 0.1655 0.0000 2.0538
4 N :s -0.0060 -0.0024 -0.0005 -0.2601 0.1109 0.0000 -1.7019
5 N :s -0.0026 -0.0459 0.0851 3.2435 -0.4066 0.0000 -3.8538
6 N :pz -0.0084 -0.0889 0.6544 -0.0866 -0.2360 -0.0000 -0.0808
7 N :pz 0.0046 0.0007 -0.0086 0.1222 0.9093 0.0000 -0.0008
8 N :pz 0.0052 -0.0024 -0.0019 -0.5549 -3.9345 -0.0000 0.0716
9 N :pz 0.0020 0.0102 -0.0097 0.2350 1.4908 -0.0000 0.1984
10 N :dxx -0.0007 0.0017 0.0007 -0.0291 0.0025 0.0818 0.0787
11 N :dyy -0.0007 0.0017 0.0007 -0.0291 0.0025 -0.0818 0.0787
12 N :dzz -0.0008 0.0026 -0.0018 -0.0333 0.0210 0.0000 0.0605
13 N :dxx 0.0020 -0.0054 0.0011 -0.0592 0.0267 -0.3682 0.1285
14 N :dyy 0.0020 -0.0054 0.0011 -0.0592 0.0267 0.3682 0.1285
15 N :dzz 0.0028 -0.0002 -0.0056 -0.0435 -0.0479 -0.0000 0.1815
16 N :dxx 0.0005 -0.0012 -0.0022 -0.5773 0.1266 0.3703 1.3518
17 N :dyy 0.0005 -0.0012 -0.0022 -0.5773 0.1266 -0.3703 1.3518
18 N :dzz 0.0004 0.0073 -0.0179 -0.5871 0.1518 0.0000 1.1261
19 N :fxxz -0.0002 -0.0000 0.0001 0.0034 0.0260 0.0001 -0.0007
20 N :fyyz -0.0002 -0.0000 0.0001 0.0034 0.0260 -0.0001 -0.0007
21 N :fzzz -0.0002 -0.0002 0.0002 0.0034 0.0241 -0.0000 0.0007
22 N :fxxz -0.0002 0.0009 -0.0012 0.0569 0.4240 -0.0053 -0.0027
23 N :fyyz -0.0002 0.0009 -0.0012 0.0569 0.4240 0.0053 -0.0027
24 N :fzzz -0.0003 -0.0011 0.0011 0.0597 0.4215 0.0000 -0.0070
25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 0.0346 0.0248
26 N :g500 -0.0004 0.0010 0.0001 -0.0169 0.0005 0.0000 0.0496
27 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 0.0344 0.0412
28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 -0.0346 0.0248
29 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 -0.0344 0.0412
30 N :g500 -0.0003 0.0006 -0.0004 -0.0103 0.0097 0.0000 0.0196
Orbital 8 9 10 11 12 13
1 N :s 0.0286 0.0404 0.0000 0.0862 0.0000 0.4114
2 N :s 0.2937 0.2716 0.0000 0.0237 0.0000 0.9885
3 N :s -0.2685 -0.3368 0.0000 -1.2840 -0.0000 -4.9893
4 N :s 0.8680 0.6257 -0.0000 2.3202 -0.0000 7.6883
5 N :s -0.1913 0.1241 -0.0000 0.4144 -0.0000 2.9661
6 N :pz 0.0868 -0.8082 -0.0000 0.5012 0.0000 -0.2435
7 N :pz 1.0910 -2.3944 0.0000 -0.4280 -0.0000 0.3505
8 N :pz -4.7249 9.5690 -0.0000 1.5775 -0.0000 -1.6199
9 N :pz 1.0447 -0.8429 0.0000 -0.1180 0.0000 0.1388
10 N :dxx 0.0270 0.0080 -0.0093 0.0145 -0.1828 -0.1731
11 N :dyy 0.0270 0.0080 0.0093 0.0145 0.1828 -0.1731
12 N :dzz -0.0695 -0.0617 0.0000 -0.1406 -0.0000 -0.1444
13 N :dxx -0.1526 -0.1230 0.0422 -0.4700 1.2817 -0.2716
14 N :dyy -0.1526 -0.1230 -0.0422 -0.4700 -1.2817 -0.2716
15 N :dzz 0.2099 0.2369 -0.0000 0.6546 0.0000 -0.5281
16 N :dxx 0.1937 -0.0877 -0.0491 -0.1187 -0.2924 -1.4130
17 N :dyy 0.1937 -0.0877 0.0491 -0.1187 0.2924 -1.4130
18 N :dzz -0.5629 -0.2785 0.0000 -0.5659 -0.0000 -1.3300
19 N :fxxz 0.0273 -0.0619 0.0377 -0.0238 0.0005 0.0181
20 N :fyyz 0.0273 -0.0619 -0.0377 -0.0238 -0.0005 0.0181
21 N :fzzz 0.0292 -0.0571 -0.0000 -0.0141 0.0000 0.0112
22 N :fxxz 0.5138 -1.0770 -0.3473 -0.1660 -0.0099 0.1907
23 N :fyyz 0.5138 -1.0770 0.3473 -0.1660 0.0099 0.1907
24 N :fzzz 0.4894 -1.1109 0.0000 -0.3631 0.0000 0.2884
25 N :g500 0.0096 0.0047 -0.0044 0.0107 -0.0880 -0.0568
26 N :g500 0.0192 0.0093 -0.0000 0.0213 -0.0000 -0.1137
27 N :g500 -0.0155 -0.0161 0.0006 -0.0415 -0.0863 -0.0986
28 N :g500 0.0096 0.0047 0.0044 0.0107 0.0880 -0.0568
29 N :g500 -0.0155 -0.0161 -0.0006 -0.0415 0.0863 -0.0986
30 N :g500 -0.0229 -0.0290 0.0000 -0.0595 -0.0000 -0.0472
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367
2 N :px 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754
3 N :px -0.0636 3.5770 -0.1102 9.5249 1.7258 0.0000 -6.8768
4 N :px 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196
5 N :dxz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 -0.0000 -0.2287
6 N :dxz -0.0022 0.0722 0.5925 -0.0667 1.2430 0.0000 1.6745
7 N :dxz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254
8 N :fxxx 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580
9 N :fxyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580
10 N :fxzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534
11 N :fxxx 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536
12 N :fxyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536
13 N :fxzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710
14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133
15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133
16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079
Orbital 8 9 10 11
1 N :px 0.4819 0.2275 0.0000 -4.1960
2 N :px -1.3904 -0.2216 0.0000 0.6084
3 N :px 6.1853 0.5185 -0.0000 5.3767
4 N :px -0.5470 -0.0969 -0.0000 0.8438
5 N :dxz -0.2199 0.3109 0.0000 0.0634
6 N :dxz 1.5720 -1.1584 -0.0000 -0.2838
7 N :dxz -0.3528 0.0664 0.0000 0.0241
8 N :fxxx -0.0510 -0.0125 -0.0024 0.1358
9 N :fxyy -0.0510 -0.0125 0.0073 0.1358
10 N :fxzz -0.0675 0.0019 -0.0000 0.1294
11 N :fxxx -0.9525 -0.0714 -0.0020 -0.5263
12 N :fxyy -0.9525 -0.0714 0.0059 -0.5263
13 N :fxzz -0.7231 -0.1292 0.0000 -0.5145
14 N :g500 -0.1093 0.2811 -0.1439 0.0403
15 N :g500 -0.1093 0.2811 0.4316 0.0403
16 N :g500 -0.0968 -0.0824 0.0000 0.0168
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367
2 N :py 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754
3 N :py -0.0636 3.5770 -0.1102 9.5249 1.7258 -0.0000 -6.8768
4 N :py 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196
5 N :dyz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 0.0000 -0.2287
6 N :dyz -0.0022 0.0722 0.5925 -0.0667 1.2430 -0.0000 1.6745
7 N :dyz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254
8 N :fxxy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580
9 N :fyyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580
10 N :fyzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534
11 N :fxxy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536
12 N :fyyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536
13 N :fyzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710
14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133
15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133
16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079
Orbital 8 9 10 11
1 N :py 0.4819 0.2275 -0.0000 -4.1960
2 N :py -1.3904 -0.2216 -0.0000 0.6084
3 N :py 6.1853 0.5185 0.0000 5.3767
4 N :py -0.5470 -0.0969 0.0000 0.8438
5 N :dyz -0.2199 0.3109 0.0000 0.0634
6 N :dyz 1.5720 -1.1584 -0.0000 -0.2838
7 N :dyz -0.3528 0.0664 0.0000 0.0241
8 N :fxxy -0.0510 -0.0125 0.0073 0.1358
9 N :fyyy -0.0510 -0.0125 -0.0024 0.1358
10 N :fyzz -0.0675 0.0019 -0.0000 0.1294
11 N :fxxy -0.9525 -0.0714 0.0059 -0.5263
12 N :fyyy -0.9525 -0.0714 -0.0020 -0.5263
13 N :fyzz -0.7231 -0.1292 -0.0000 -0.5145
14 N :g500 -0.1093 0.2811 0.4316 0.0403
15 N :g500 -0.1093 0.2811 -0.1439 0.0403
16 N :g500 -0.0968 -0.0824 0.0000 0.0168
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1635 0.0187 -0.3655 -0.1564 0.0000 -0.0176 2.4167
2 N :dxy -0.7365 -0.0845 2.5634 0.7041 -0.0000 0.0216 -8.7967
3 N :dxy 0.7407 0.0981 -0.5847 -0.0608 0.0000 -0.0320 0.7046
4 N :fxyz 0.0003 -0.0753 0.0010 0.0344 -0.0000 0.8210 0.0131
5 N :fxyz -0.0106 0.6947 -0.0199 0.0375 0.0000 -0.3390 0.0031
6 N :g500 0.0693 0.0089 -0.1761 -0.1501 0.2041 0.0057 0.8774
7 N :g500 0.0693 0.0089 -0.1761 -0.1501 -0.2041 0.0057 0.8774
8 N :g500 0.0689 -0.0013 -0.1725 0.3800 0.0000 -0.0332 0.9041
Orbital 8
1 N :dxy -2.3947
2 N :dxy 14.3186
3 N :dxy -0.7788
6 N :g500 -1.5804
7 N :g500 -1.5804
8 N :g500 -1.6040
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0027 0.0086 0.0669 0.0718 0.0000 0.1808
2 N :s 0.0039 0.7175 -0.2654 0.1706 0.0997 0.0000 1.0657
3 N :s 0.0016 0.0161 -0.0774 -0.5590 -0.8552 0.0000 -1.5941
4 N :s -0.0054 0.0049 0.0381 -0.1878 -1.5668 -0.0000 1.1830
5 N :s -0.0027 -0.0291 -0.3606 1.9960 9.4206 0.0000 2.6944
6 N :pz -0.0081 0.1519 0.6676 -0.4459 0.1961 0.0000 0.5763
7 N :pz 0.0052 -0.0034 0.1027 0.3346 -0.5285 -0.0000 0.6395
8 N :pz 0.0028 -0.0067 -0.4870 -1.5511 2.3680 0.0000 -2.7699
9 N :pz 0.0020 -0.0124 0.6967 1.1249 -3.7155 -0.0000 0.7277
10 N :dxx -0.0006 0.0023 -0.0034 -0.0175 -0.0334 0.0801 -0.0427
11 N :dyy -0.0006 0.0023 -0.0034 -0.0175 -0.0334 -0.0801 -0.0427
12 N :dzz -0.0008 0.0019 -0.0047 -0.0293 -0.0141 0.0000 -0.0741
13 N :dxx 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 -0.3554 -0.1706
14 N :dyy 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 0.3554 -0.1706
15 N :dzz 0.0028 -0.0057 0.0147 0.0009 -0.1505 0.0000 -0.0138
16 N :dxx 0.0005 0.0042 -0.0350 -0.3839 -0.9428 0.4349 -0.9099
17 N :dyy 0.0005 0.0042 -0.0350 -0.3839 -0.9428 -0.4349 -0.9099
18 N :dzz 0.0008 0.0011 -0.0620 -0.5918 -0.6612 -0.0000 -1.5434
19 N :fxxz -0.0002 0.0000 0.0040 0.0126 -0.0154 -0.0011 0.0249
20 N :fyyz -0.0002 0.0000 0.0040 0.0126 -0.0154 0.0011 0.0249
21 N :fzzz -0.0002 0.0001 0.0024 0.0090 -0.0105 -0.0000 0.0158
22 N :fxxz 0.0000 0.0001 0.0524 0.1606 -0.2327 0.0086 0.3183
23 N :fyyz 0.0000 0.0001 0.0524 0.1606 -0.2327 -0.0086 0.3183
24 N :fzzz -0.0001 0.0004 0.0568 0.1871 -0.2712 -0.0000 0.3761
25 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 0.0329 -0.0130
26 N :g500 -0.0003 0.0010 -0.0011 -0.0095 -0.0227 0.0000 -0.0260
27 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 0.0329 -0.0336
28 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 -0.0329 -0.0130
29 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 -0.0329 -0.0336
30 N :g500 -0.0003 0.0005 -0.0019 -0.0098 -0.0015 0.0000 -0.0247
Orbital 8 9 10 11 12
1 N :s 0.1516 0.0429 0.0000 0.2835 0.0000
2 N :s 0.9108 0.2588 0.0000 0.6148 0.0000
3 N :s -1.6569 -1.1352 -0.0000 -3.6742 0.0000
4 N :s -0.1984 0.8236 0.0000 5.4959 -0.0000
5 N :s 9.8011 0.6829 -0.0000 1.9753 -0.0000
6 N :pz -0.3725 -0.2699 0.0000 -0.4099 0.0000
7 N :pz -0.6282 -4.0999 -0.0000 0.7795 0.0000
8 N :pz 2.7536 16.6953 -0.0000 -3.7743 -0.0000
9 N :pz -3.2447 -0.0636 0.0000 0.7333 0.0000
10 N :dxx -0.0721 0.0005 -0.1190 -0.0997 -0.1116
11 N :dyy -0.0721 0.0005 0.1190 -0.0997 0.1116
12 N :dzz -0.0057 -0.0514 -0.0000 -0.1393 -0.0000
13 N :dxx -0.0250 -0.1638 0.8670 -0.4188 0.8296
14 N :dyy -0.0250 -0.1638 -0.8670 -0.4188 -0.8296
15 N :dzz -0.3146 0.0135 -0.0000 0.0113 0.0000
16 N :dxx -1.6482 -0.4209 -0.2019 -0.9508 -0.3029
17 N :dyy -1.6482 -0.4209 0.2019 -0.9508 0.3029
18 N :dzz -0.4382 -2.0298 0.0000 -1.4476 0.0000
19 N :fxxz -0.0218 -0.0866 0.0237 0.0464 -0.0261
20 N :fyyz -0.0218 -0.0866 -0.0237 0.0464 0.0261
21 N :fzzz -0.0105 -0.0707 0.0000 0.0353 0.0000
22 N :fxxz -0.2906 -1.6360 -0.2697 0.5903 0.3075
23 N :fyyz -0.2906 -1.6360 0.2697 0.5903 -0.3075
24 N :fzzz -0.3645 -1.8056 0.0000 0.6831 0.0000
25 N :g500 -0.0238 -0.0031 -0.0562 -0.0302 -0.0530
26 N :g500 -0.0476 -0.0063 0.0000 -0.0605 -0.0000
27 N :g500 -0.0337 -0.0237 -0.0623 -0.0739 -0.0468
28 N :g500 -0.0238 -0.0031 0.0562 -0.0302 0.0530
29 N :g500 -0.0337 -0.0237 0.0623 -0.0739 0.0468
30 N :g500 -0.0001 -0.0117 -0.0000 -0.0504 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6785 -0.3952 -0.2929 -0.6903 0.0000 -0.0793 -0.7523
2 N :px 0.0453 0.9148 -0.8089 -2.5558 -0.0000 0.5395 2.4690
3 N :px -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240
4 N :px 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526
5 N :dxz 0.0001 -0.0053 0.1418 -0.0597 -0.0000 -0.2214 0.0400
6 N :dxz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520
7 N :dxz 0.0117 -0.0226 1.1577 -0.5296 -0.0000 -0.8574 0.2698
8 N :fxxx 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842
9 N :fxyy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842
10 N :fxzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852
11 N :fxxx 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877
12 N :fxyy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877
13 N :fxzz 0.0229 0.4213 -0.3695 -1.1619 -0.0000 0.2741 1.4495
14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156
15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156
16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217
Orbital 8 9 10
1 N :px 0.0833 0.0000 0.7354
2 N :px 0.7134 -0.0000 -0.1540
3 N :px -2.7298 -0.0000 -0.8602
4 N :px -0.1282 -0.0000 -0.2585
5 N :dxz 0.0736 0.0000 0.5100
6 N :dxz -0.5117 -0.0000 -2.1211
7 N :dxz 1.0424 0.0000 0.3842
8 N :fxxx -0.0000 0.0051 0.0267
9 N :fxyy -0.0000 -0.0152 0.0267
10 N :fxzz 0.0599 -0.0000 -0.1775
11 N :fxxx 0.4508 0.0005 0.0766
12 N :fxyy 0.4508 -0.0015 0.0766
13 N :fxzz -0.3934 0.0000 0.0171
14 N :g500 0.0348 -0.1447 0.0635
15 N :g500 0.0348 0.4341 0.0635
16 N :g500 0.0109 0.0000 0.4201
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6785 -0.3952 -0.2929 -0.6903 -0.0000 -0.0793 -0.7523
2 N :py 0.0453 0.9148 -0.8089 -2.5558 0.0000 0.5395 2.4690
3 N :py -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240
4 N :py 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526
5 N :dyz 0.0001 -0.0053 0.1418 -0.0597 0.0000 -0.2214 0.0400
6 N :dyz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520
7 N :dyz 0.0117 -0.0226 1.1577 -0.5296 0.0000 -0.8574 0.2698
8 N :fxxy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842
9 N :fyyy 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842
10 N :fyzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852
11 N :fxxy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877
12 N :fyyy 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877
13 N :fyzz 0.0229 0.4213 -0.3695 -1.1619 0.0000 0.2741 1.4495
14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156
15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156
16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217
Orbital 8 9 10
1 N :py 0.0833 -0.0000 0.7354
2 N :py 0.7134 -0.0000 -0.1540
3 N :py -2.7298 0.0000 -0.8602
4 N :py -0.1282 -0.0000 -0.2585
5 N :dyz 0.0736 0.0000 0.5100
6 N :dyz -0.5117 -0.0000 -2.1211
7 N :dyz 1.0424 0.0000 0.3842
8 N :fxxy -0.0000 -0.0152 0.0267
9 N :fyyy -0.0000 0.0051 0.0267
10 N :fyzz 0.0599 -0.0000 -0.1775
11 N :fxxy 0.4508 -0.0015 0.0766
12 N :fyyy 0.4508 0.0005 0.0766
13 N :fyzz -0.3934 -0.0000 0.0171
14 N :g500 0.0348 0.4341 0.0635
15 N :g500 0.0348 -0.1447 0.0635
16 N :g500 0.0109 0.0000 0.4201
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1603 0.2379 -0.2232 0.0000 0.1101 0.7591 1.8681
2 N :dxy -0.7107 -1.7341 1.6592 -0.0000 -0.5299 -2.5534 -5.8917
3 N :dxy 0.8698 0.4039 -0.6058 0.0000 0.0836 0.1840 0.6616
4 N :fxyz -0.0021 -0.0475 -0.0522 -0.0000 -0.1156 -0.7870 0.3037
5 N :fxyz 0.0172 0.5394 0.6150 0.0000 -0.0269 0.4310 -0.1953
6 N :g500 0.0658 0.1124 -0.1061 0.2042 -0.0230 0.2657 0.5552
7 N :g500 0.0658 0.1124 -0.1061 -0.2042 -0.0230 0.2657 0.5552
8 N :g500 0.0659 0.1245 -0.0937 0.0000 0.5187 0.1660 0.5814
Orbital 8
1 N :dxy -2.9559
2 N :dxy 16.4584
3 N :dxy -1.0814
4 N :fxyz -0.0334
5 N :fxyz 0.0397
6 N :g500 -1.7955
7 N :g500 -1.7955
8 N :g500 -1.7779
Total CPU time used in SIRIUS : 0.69 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Fri Jan 24 13:56:11 2020
Host name : nazare121
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 -15.8179
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8175
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 : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.2330609823234511
Iter. 1: Coupled cluster CC2 energy : -109.2276832302709266
Iter. 2: Coupled cluster CC2 energy : -109.2833649986607156
Iter. 3: Coupled cluster CC2 energy : -109.3052682978854193
Iter. 4: Coupled cluster CC2 energy : -109.3063145715439646
Iter. 5: Coupled cluster CC2 energy : -109.3066312476870365
Iter. 6: Coupled cluster CC2 energy : -109.3065845338408622
Iter. 7: Coupled cluster CC2 energy : -109.3066035307769823
Iter. 8: Coupled cluster CC2 energy : -109.3066125521553431
Iter. 9: Coupled cluster CC2 energy : -109.3066093351908563
Iter. 10: Coupled cluster CC2 energy : -109.3066102096390324
Iter. 11: Coupled cluster CC2 energy : -109.3066098128130506
Iter. 12: Coupled cluster CC2 energy : -109.3066098395498784
Iter. 13: Coupled cluster CC2 energy : -109.3066098356575537
CC2 energy converged to within 0.10D-07 is -109.306609835658
Final 2-norm of the CC vector function: 1.40055815D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5216260650
Total MP2 energy: -109.2330609823
Total CC2 energy: -109.3066098357
+--------------------------------------------+
! 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: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5428124948 14.7706793511
2 0.5628838707 15.3168492708
3 0.6015203021 16.3682000495
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.763797340814804
@@ 1 2 -108.743725964972271
@@ 1 3 -108.705089533595554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4250 %
Double Excitation Contribution : 10.5750 %
||T1||/||T2|| : 2.9080
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 | | -0.903729 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.069285 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.079717 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.069285 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.079714 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.084757 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.078024 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | -0.116141 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | -0.116142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.189130
Printed all double excitations greater than 0.065038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2764 %
Double Excitation Contribution : 20.7236 %
||T1||/||T2|| : 1.9559
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 | | 0.220025 |
| 5 5 | 1 1 | 85 | | 0.833413 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | 0.108209 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.114163 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.135452 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.200347 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.135455 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.200349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.178075
Printed all double excitations greater than 0.091046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.8208 %
Double Excitation Contribution : 37.1792 %
||T1||/||T2|| : 1.2999
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 | | -0.192525 |
| 2 2 | 1 1 | 55 | | 0.486694 |
| 3 3 | 1 1 | 70 | | 0.486670 |
| 5 5 | 1 1 | 85 | | 0.220277 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.248440 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.423052 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.248428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.158519
Printed all double excitations greater than 0.121949
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5103195193 13.8865005085
2 0.5395910852 14.6830203346
3 0.6149309938 16.7331235360
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.796290316393439
@@ 1 2 -108.767018750497058
@@ 1 3 -108.691678841815531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7469 %
Double Excitation Contribution (+/-): 1.7502 % / 3.5029 %
||T1||/||T2|| : 4.2469
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 | | -0.580922 |
| 5 5 | 1 1 | 85 | | 0.753272 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.058477 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.063200 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.083764 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.058477 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.063200 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.083764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194676
Printed all double excitations greater than 0.045839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8961 %
Double Excitation Contribution (+/-): 1.6165 % / 2.4875 %
||T1||/||T2|| : 4.8339
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 | | 0.784869 |
| 5 5 | 1 1 | 85 | | 0.510263 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.040767 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (+) 16081 | -0.043793 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 16081 | -0.043270 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.040767 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | (+) 17113 | -0.043793 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | (-) 17113 | -0.043270 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.041620 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.047825 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.047825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5297 %
Double Excitation Contribution (+/-): 7.9365 % / 1.5337 %
||T1||/||T2|| : 3.0918
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 | | 0.637274 |
| 3 3 | 1 1 | 70 | | 0.637274 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.259944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.190294
Printed all double excitations greater than 0.061548
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4459805675 12.1357485727
2 0.5824952965 15.8505033134
3 0.6323049829 17.2058938270
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.860629268146170
@@ 2 2 -108.724114539161818
@@ 2 3 -108.674304852778036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4488 %
Double Excitation Contribution : 27.5512 %
||T1||/||T2|| : 1.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.206361 |
| 6 5 | 1 1 | 66 | | -0.804178 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.240541 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | -0.188741 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | -0.140757 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.143080 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.288721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.170234
Printed all double excitations greater than 0.104979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8651 %
Double Excitation Contribution : 6.1349 %
||T1||/||T2|| : 3.9115
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 | | 0.963867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069721 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050788 |
| 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.064294 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.103017 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.096669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193768
Printed all double excitations greater than 0.049537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5341 %
Double Excitation Contribution : 10.4659 %
||T1||/||T2|| : 2.9249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.862082 |
| 6 5 | 1 1 | 66 | | 0.345975 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.079653 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.106723 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.088796 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.093993 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.066601 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.089916 |
| 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.065212 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.080895 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.189245
Printed all double excitations greater than 0.064702
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4033350862 10.9753059971
2 0.5665797529 15.4174193408
3 0.6179518234 16.8153244896
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.903274749413711
@@ 2 2 -108.740030082793695
@@ 2 3 -108.688658012264284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3133 %
Double Excitation Contribution (+/-): 1.6822 % / 5.0044 %
||T1||/||T2|| : 3.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.945855 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.053404 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.089562 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.112115 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | -0.054434 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.067407 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (+) 13519 | 0.052893 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.078346 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.093071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.051717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0249 %
Double Excitation Contribution (+/-): 0.6359 % / 1.3392 %
||T1||/||T2|| : 7.0449
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 | | 0.967090 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 19 1 2 | 6 47 | (+) 17270 | -0.029792 |
| 6 5 1 1 | 6 19 1 2 | 6 47 | (-) 17270 | 0.029963 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.042465 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.042394 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.045561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8898 %
Double Excitation Contribution (+/-): 1.4204 % / 3.6897 %
||T1||/||T2|| : 4.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.902082 |
| 6 5 | 1 1 | 66 | | 0.250590 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.072668 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.072782 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.053538 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.045925 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.105181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045211
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4459807078 12.1357523915
2 0.5824953285 15.8505041850
3 0.6323052899 17.2059021825
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.860629127810327
@@ 3 2 -108.724114507132768
@@ 3 3 -108.674304545719011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4490 %
Double Excitation Contribution : 27.5510 %
||T1||/||T2|| : 1.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.206362 |
| 7 5 | 1 1 | 66 | | -0.804179 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.288719 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.143079 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | -0.140769 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.188739 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.240536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.170234
Printed all double excitations greater than 0.104978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8651 %
Double Excitation Contribution : 6.1349 %
||T1||/||T2|| : 3.9116
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 | | 0.963867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050787 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069721 |
| 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.064293 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.096670 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.103017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193768
Printed all double excitations greater than 0.049537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5344 %
Double Excitation Contribution : 10.4656 %
||T1||/||T2|| : 2.9249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.862087 |
| 7 5 | 1 1 | 66 | | 0.345973 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.089901 |
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.093992 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.106722 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.066599 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.088797 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.079656 |
| 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.065212 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084805 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.080893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189245
Printed all double excitations greater than 0.064701
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4033333271 10.9752581277
2 0.5665795702 15.4174143690
3 0.6179531118 16.8153595487
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.903276508583858
@@ 3 2 -108.740030265501616
@@ 3 3 -108.688656723864852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3135 %
Double Excitation Contribution (+/-): 1.6821 % / 5.0044 %
||T1||/||T2|| : 3.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.945855 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.053403 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.093070 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.078345 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.067422 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.054432 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.112103 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.089553 |
| 6 6 3 1 | 9 8 1 2 | 41 24 | (+) 24320 | -0.052892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.051717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0249 %
Double Excitation Contribution (+/-): 0.6359 % / 1.3392 %
||T1||/||T2|| : 7.0449
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 | | 0.967087 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 2 1 1 | 13 58 | (+) 18190 | -0.029793 |
| 7 6 1 2 | 13 2 1 1 | 13 58 | (-) 18190 | 0.029963 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.045559 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.042463 |
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.042392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8908 %
Double Excitation Contribution (+/-): 1.4203 % / 3.6889 %
||T1||/||T2|| : 4.3096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.902089 |
| 7 5 | 1 1 | 66 | | 0.250580 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.105131 |
| 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.045927 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.053542 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.072796 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.072659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194824
Printed all double excitations greater than 0.045207
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6156868946 16.7536926430
2 0.6242358455 16.9863214283
3 0.7768447650 21.1390213733
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.690922941021853
@@ 4 2 -108.682373990201555
@@ 4 3 -108.529765070607738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0504 %
Double Excitation Contribution : 38.9496 %
||T1||/||T2|| : 1.2520
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 | | 0.538369 |
| 3 2 | 1 1 | 17 | | 0.538349 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.306717 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.264473 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.264482 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.306726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.156270
Printed all double excitations greater than 0.124819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.3662 %
Double Excitation Contribution : 37.6338 %
||T1||/||T2|| : 1.2873
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 | | -0.544464 |
| 3 2 | 1 1 | 17 | | 0.544437 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.281415 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.281416 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.281429 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.281430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.157945
Printed all double excitations greater than 0.122693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0282 %
Double Excitation Contribution : 99.9718 %
||T1||/||T2|| : 0.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011495 |
| 3 2 | 5 1 | 21 | | -0.011495 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.499934 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.499910 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499907 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.499962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003361
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6212280329 16.9044746865
2 0.6233374985 16.9618761632
3 0.7773752923 21.1534577541
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.685381802711532
@@ 4 2 -108.683272337192363
@@ 4 3 -108.529234543358328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1429 %
Double Excitation Contribution (+/-): 0.8388 % / 11.0182 %
||T1||/||T2|| : 2.7265
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 | | -0.647680 |
| 3 2 | 1 1 | 17 | | -0.647727 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.163464 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.136964 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.136953 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.163450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.187769
Printed all double excitations greater than 0.068868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0060 %
Double Excitation Contribution (+/-): 0.8444 % / 13.1495 %
||T1||/||T2|| : 2.4791
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 | | 0.639517 |
| 3 2 | 1 1 | 17 | | -0.639236 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.190705 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.137784 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.137844 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.190776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.185479
Printed all double excitations greater than 0.074817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0594 %
Double Excitation Contribution (+/-): 0.0002 % / 99.9404 %
||T1||/||T2|| : 0.0244
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 | | -0.008821 |
| 2 3 | 2 1 | 33 | | -0.009125 |
| 2 3 | 5 1 | 36 | | 0.010407 |
| 3 2 | 1 1 | 17 | | -0.008823 |
| 3 2 | 2 1 | 18 | | -0.009125 |
| 3 2 | 5 1 | 21 | | 0.010407 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.450715 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.544707 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.544538 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.450586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004873
Printed all double excitations greater than 0.199941
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3010885105 8.1930351403
2 0.3428160435 9.3284990729
3 0.4379631153 11.9175825990
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.005521325163102
@@ 5 2 -108.963793792163486
@@ 5 3 -108.868646720401330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3572 %
Double Excitation Contribution : 3.6428 %
||T1||/||T2|| : 5.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690060 |
| 7 3 | 1 1 | 73 | | -0.690060 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.043281 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.043281 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.050688 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.050688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0387 %
Double Excitation Contribution : 4.9613 %
||T1||/||T2|| : 4.3767
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 | | 0.681930 |
| 6 2 | 1 1 | 57 | | -0.475509 |
| 7 3 | 1 1 | 73 | | -0.475509 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069628 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.074435 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.074435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194976
Printed all double excitations greater than 0.044548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6808 %
Double Excitation Contribution : 7.3192 %
||T1||/||T2|| : 3.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.213962 |
| 5 1 | 1 2 | 29 | | 0.889803 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.110102 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.059686 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.113308 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.113308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054108
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1742148226 4.7406264726
2 0.2247517920 6.1158073633
3 0.3224893677 8.7753820876
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.132395013066358
@@ 5 2 -109.081858043681109
@@ 5 3 -108.984120467977831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1772 %
Double Excitation Contribution (+/-): 0.2901 % / 0.5327 %
||T1||/||T2|| : 10.9792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.686520 |
| 7 3 | 1 1 | 73 | | 0.686520 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003832 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003832 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.010724 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.008261 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.006642 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006008 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004074 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004348 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.010724 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.008261 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.006642 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006008 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004074 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004348 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.018080 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007848 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009543 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.015572 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007559 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008577 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005817 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004807 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.015636 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.015572 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011174 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.007559 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.009416 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008577 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.008233 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005867 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004605 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004428 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.018080 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007848 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009543 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005817 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004807 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003740 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003740 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006580 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004132 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009398 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005298 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006309 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009398 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006309 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007761 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.010144 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008885 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006785 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006217 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004071 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004597 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.004558 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009661 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005027 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003902 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009661 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005027 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004558 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.007088 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006580 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009398 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004132 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006309 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009398 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005298 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006309 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009661 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005027 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004558 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.010144 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.008885 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006785 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006217 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004071 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004597 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.007088 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003902 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009661 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005027 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.004558 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007761 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.015636 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011174 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.009416 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.008233 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005867 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004605 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.003628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1320 %
Double Excitation Contribution (+/-): 0.2212 % / 0.6468 %
||T1||/||T2|| : 10.6869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.696412 |
| 7 3 | 1 1 | 73 | | 0.696412 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.019022 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.019022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4380 %
Double Excitation Contribution (+/-): 0.5106 % / 1.0514 %
||T1||/||T2|| : 7.9385
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 | | 0.949552 |
| 5 1 | 2 2 | 30 | | -0.212223 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043341 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043341 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035785 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024996
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2573493602 7.0028323161
2 0.4053857904 11.0311084961
3 0.6236707469 16.9709443144
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.049260475473744
@@ 6 2 -108.901224045247261
@@ 6 3 -108.682939088759625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1302 %
Double Excitation Contribution : 6.8698 %
||T1||/||T2|| : 3.6819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.949768 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.089367 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.129816 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.108217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193008
Printed all double excitations greater than 0.052421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7190 %
Double Excitation Contribution : 3.2810 %
||T1||/||T2|| : 5.4294
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 | 33 | | 0.961837 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.036803 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.040541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3701 %
Double Excitation Contribution : 20.6299 %
||T1||/||T2|| : 1.9615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.208624 |
| 5 2 | 2 1 | 34 | | -0.276560 |
| 6 1 | 1 1 | 1 | | -0.767311 |
| 6 1 | 1 2 | 17 | | 0.258991 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.115580 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.287905 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.206133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.178180
Printed all double excitations greater than 0.090840
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235786643 6.0838849353
2 0.3638228422 9.9001231425
3 0.6168823694 16.7862231662
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.083031171363160
@@ 6 2 -108.942786993494153
@@ 6 3 -108.689727466254553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0935 %
Double Excitation Contribution (+/-): 0.5894 % / 1.3170 %
||T1||/||T2|| : 7.1731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.970919 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.034251 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.032744 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040966 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052400 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.028559 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0517 %
Double Excitation Contribution (+/-): 0.2302 % / 0.7181 %
||T1||/||T2|| : 10.2201
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 | 33 | | 0.963499 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007951 |
| 5 2 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.003948 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007939 |
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | -0.005441 |
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.004835 |
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004469 |
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | 0.009470 |
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | 0.014804 |
| 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | -0.008465 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.008221 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012980 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007939 |
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004469 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004709 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017097 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004413 |
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.006178 |
| 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | -0.004208 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009089 |
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.005396 |
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.007575 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005014 |
| 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004446 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.004950 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.017603 |
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004393 |
| 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.004520 |
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | -0.005617 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007377 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | 0.010327 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | 0.012046 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | 0.016525 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | 0.017053 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | -0.009630 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | -0.011785 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.012655 |
| 5 1 1 2 | 16 24 1 1 | 16 54 | (-) 6111 | -0.004187 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006390 |
| 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.004490 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.008209 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | 0.010966 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | 0.016600 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007804 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004597 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.004558 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | -0.005610 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | -0.006195 |
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | 0.004225 |
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | -0.009917 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004485 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.008681 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.008655 |
| 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | -0.004147 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.014736 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004396 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004388 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (-) 12901 | 0.004018 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004870 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.006073 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004698 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004216 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004806 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (-) 12989 | 0.004264 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006212 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.007976 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005172 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.005699 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004235 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.004163 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004536 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010325 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.009995 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | -0.011612 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | -0.004461 |
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | 0.008987 |
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004411 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.004623 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.004440 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.004978 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007705 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.006483 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.004109 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005223 |
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.004896 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007558 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.006418 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005699 |
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.004878 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004870 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004860 |
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.003944 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.006988 |
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004085 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007548 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004815 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.008936 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004493 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004467 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.005656 |
| 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004882 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.008133 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.003895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0446 %
Double Excitation Contribution (+/-): 0.9803 % / 3.9751 %
||T1||/||T2|| : 4.3795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.916638 |
| 6 1 | 1 2 | 17 | | 0.213883 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.072334 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.070094 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.118063 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.067734 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.045420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044521
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2573493602 7.0028323161
2 0.4053857904 11.0311084961
3 0.6236707469 16.9709443144
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.049260475473744
@@ 7 2 -108.901224045247261
@@ 7 3 -108.682939088759625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1302 %
Double Excitation Contribution : 6.8698 %
||T1||/||T2|| : 3.6819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.949768 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.089367 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.108217 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.129816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193008
Printed all double excitations greater than 0.052421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7190 %
Double Excitation Contribution : 3.2810 %
||T1||/||T2|| : 5.4294
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 | 41 | | 0.961837 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.036803 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.040541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3701 %
Double Excitation Contribution : 20.6299 %
||T1||/||T2|| : 1.9615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.208624 |
| 5 3 | 2 1 | 42 | | -0.276560 |
| 7 1 | 1 1 | 1 | | -0.767311 |
| 7 1 | 1 2 | 17 | | 0.258991 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.115580 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.206133 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.287905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.178180
Printed all double excitations greater than 0.090840
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235786643 6.0838849353
2 0.3638228422 9.9001231425
3 0.6168823694 16.7862231662
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.083031171363146
@@ 7 2 -108.942786993494138
@@ 7 3 -108.689727466254539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0935 %
Double Excitation Contribution (+/-): 0.5894 % / 1.3170 %
||T1||/||T2|| : 7.1731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.970919 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.034251 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.032744 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041137 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052400 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040966 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.028559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0517 %
Double Excitation Contribution (+/-): 0.2302 % / 0.7181 %
||T1||/||T2|| : 10.2201
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 | 41 | | 0.963499 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007951 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007939 |
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004469 |
| 5 3 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.003948 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007939 |
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | -0.005441 |
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | 0.004835 |
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.004469 |
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.007575 |
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | 0.009470 |
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | 0.014804 |
| 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | -0.008465 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.008221 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012980 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004709 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017097 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004413 |
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.006178 |
| 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | -0.004208 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009089 |
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.005396 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005014 |
| 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004446 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.008133 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.012655 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.008209 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | 0.010966 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | 0.016600 |
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | -0.009917 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.017603 |
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004393 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004485 |
| 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | -0.004147 |
| 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.004558 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | -0.006195 |
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | 0.004225 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.004950 |
| 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.004520 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007377 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.008655 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | 0.012046 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | 0.017053 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | -0.011785 |
| 1 1 5 3 | 20 4 1 1 | 108 42 | (-) 4823 | -0.004187 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006390 |
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | -0.005617 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007804 |
| 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.004490 |
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.004878 |
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004860 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004870 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.014736 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004396 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005699 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010325 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004536 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004388 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (-) 18279 | 0.004018 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004870 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.009995 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | -0.011612 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | -0.004461 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004698 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004216 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004806 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (-) 18367 | 0.004264 |
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004411 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004085 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.004623 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006212 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005172 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.003944 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.004440 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.005699 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004235 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.004163 |
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | 0.008987 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.004978 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007705 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.006483 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.004109 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005223 |
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.004896 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007558 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.006418 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.006073 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.006988 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.007976 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003987 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.008936 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004493 |
| 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004597 |
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | 0.005610 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004467 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007548 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004815 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.008681 |
| 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004882 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | -0.010327 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | -0.016525 |
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | 0.009630 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.005656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.003895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0446 %
Double Excitation Contribution (+/-): 0.9803 % / 3.9751 %
||T1||/||T2|| : 4.3795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.916638 |
| 7 1 | 1 2 | 17 | | 0.213883 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.072334 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.067734 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.118063 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.070094 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.045420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044521
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2687814199 7.3139144841
2 0.3010887125 8.1930406359
3 0.7517285511 20.4555744268
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.037828415803915
@@ 8 2 -109.005521123203565
@@ 8 3 -108.554881284513613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9746 %
Double Excitation Contribution : 3.0254 %
||T1||/||T2|| : 5.6616
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 | 33 | | 0.691029 |
| 7 2 | 1 1 | 17 | | -0.691028 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.040140 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.035950 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.040140 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.035950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3573 %
Double Excitation Contribution : 3.6427 %
||T1||/||T2|| : 5.1431
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 | 33 | | 0.690060 |
| 7 2 | 1 1 | 17 | | 0.690061 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.041959 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.041960 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.050688 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.050688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9114 %
Double Excitation Contribution : 9.0886 %
||T1||/||T2|| : 3.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.666716 |
| 7 2 | 2 1 | 18 | | 0.666588 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.094136 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.108155 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.094147 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.108151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060295
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2247491385 6.1157351585
2 0.2653885323 7.2215893173
3 0.7500653961 20.4103176768
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.081860697159129
@@ 8 2 -109.041221303357815
@@ 8 3 -108.556544439522355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1319 %
Double Excitation Contribution (+/-): 0.2212 % / 0.6468 %
||T1||/||T2|| : 10.6863
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 | 33 | | 0.696427 |
| 7 2 | 1 1 | 17 | | 0.696400 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.019990 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.019987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8686 %
Double Excitation Contribution (+/-): 0.2629 % / 0.8685 %
||T1||/||T2|| : 9.3482
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 | 33 | | 0.697573 |
| 7 2 | 1 1 | 17 | | -0.697569 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.023410 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.023416 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.025101 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.025101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4053 %
Double Excitation Contribution (+/-): 0.6015 % / 1.9932 %
||T1||/||T2|| : 6.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.687135 |
| 7 2 | 2 1 | 18 | | 0.687279 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.042515 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.049496 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.042493 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.049522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032216
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3066098356575537
Iter. 1: Coupled cluster CCSD energy : -108.8017086032693896
Iter. 2: Coupled cluster CCSD energy : -109.0369463657695519
Iter. 3: Coupled cluster CCSD energy : -109.0424414340249228
Iter. 4: Coupled cluster CCSD energy : -109.0534205017116847
Iter. 5: Coupled cluster CCSD energy : -109.0599832775107387
Iter. 6: Coupled cluster CCSD energy : -109.0630372036945630
Iter. 7: Coupled cluster CCSD energy : -109.0637863423329179
Iter. 8: Coupled cluster CCSD energy : -109.0641438838126192
Iter. 9: Coupled cluster CCSD energy : -109.0642232626821766
Iter. 10: Coupled cluster CCSD energy : -109.0641663658817464
Iter. 11: Coupled cluster CCSD energy : -109.0641922115870841
Iter. 12: Coupled cluster CCSD energy : -109.0641902902566045
Iter. 13: Coupled cluster CCSD energy : -109.0641906225825011
Iter. 14: Coupled cluster CCSD energy : -109.0641906817746332
Iter. 15: Coupled cluster CCSD energy : -109.0641912475976625
Iter. 16: Coupled cluster CCSD energy : -109.0641915239118305
Iter. 17: Coupled cluster CCSD energy : -109.0641916563015315
Iter. 18: Coupled cluster CCSD energy : -109.0641915645970812
Iter. 19: Coupled cluster CCSD energy : -109.0641916241004310
Iter. 20: Coupled cluster CCSD energy : -109.0641916384743126
Iter. 21: Coupled cluster CCSD energy : -109.0641916470706434
CCSD energy converged to within 0.10D-07 is -109.064191647071
Final 2-norm of the CC vector function: 2.46261643D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5216260650
Total RSTAR energy: -109.3066098357
Total CCSD energy: -109.0641916471
+--------------------------------------------+
! 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: 29805
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 0.2148947814 5.8475844603
2 0.2800200507 7.6197331858
3 0.3417464908 9.2993950625
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.849296865710414
@@ 1 2 -108.784171596383047
@@ 1 3 -108.722445156308879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1673 %
Double Excitation Contribution : 98.8327 %
||T1||/||T2|| : 0.1087
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 | | 0.065239 |
| 2 2 | 2 1 | 56 | | -0.026654 |
| 3 3 | 1 1 | 70 | | 0.065238 |
| 3 3 | 2 1 | 71 | | -0.026655 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.399269 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.207834 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.399271 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.718766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.021609
Printed all double excitations greater than 0.198829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0384 %
Double Excitation Contribution : 99.9616 %
||T1||/||T2|| : 0.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | 0.013238 |
| 2 2 | 11 1 | 65 | | 0.004014 |
| 3 3 | 5 1 | 74 | | 0.013239 |
| 3 3 | 11 1 | 80 | | 0.004014 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282639 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.565270 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282633 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282636 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.565271 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.003917
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8198 %
Double Excitation Contribution : 93.1802 %
||T1||/||T2|| : 0.2705
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 | | 0.167421 |
| 2 2 | 2 1 | 56 | | -0.059660 |
| 3 3 | 1 1 | 70 | | -0.167420 |
| 3 3 | 2 1 | 71 | | 0.059659 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.213805 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.213804 |
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.601251 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.601248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.052229
Printed all double excitations greater than 0.193060
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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 0.3791248687 10.3165124648
2 0.4064043233 11.0588241862
3 0.5093695088 13.8606494079
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.685066778406920
@@ 1 2 -108.657787323761269
@@ 1 3 -108.554822138303038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6034 %
Double Excitation Contribution (+/-): 0.3194 % / 94.0772 %
||T1||/||T2|| : 0.2436
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 | | -0.221483 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.652272 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.652272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.047343
Printed all double excitations greater than 0.194316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0318 %
Double Excitation Contribution (+/-): 67.8935 % / 27.0748 %
||T1||/||T2|| : 0.2302
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 | | -0.061661 |
| 2 2 | 1 1 | 55 | | -0.045321 |
| 3 3 | 1 1 | 70 | | -0.045321 |
| 5 5 | 1 1 | 85 | | 0.190096 |
| 5 5 | 2 1 | 86 | | -0.046730 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.269379 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.344131 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.269379 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.344131 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.716376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.044863
Printed all double excitations greater than 0.194903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4273 %
Double Excitation Contribution (+/-): 0.7631 % / 2.8097 %
||T1||/||T2|| : 5.1952
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 | | -0.695900 |
| 5 5 | 1 1 | 85 | | 0.634698 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.050680 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.056777 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.050680 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.056777 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.069893 |
| 5 6 2 1 | 1 1 1 1 | 33 1 | (-) 21654 | -0.045459 |
| 5 7 3 1 | 1 1 1 1 | 41 1 | (-) 25432 | -0.045459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037803
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.3248423666 8.8394104466
2 0.3614926510 9.8367154150
3 0.4139068050 11.2629770974
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.739349280421621
@@ 2 2 -108.702698996087634
@@ 2 3 -108.650284842091864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2159 %
Double Excitation Contribution : 86.7841 %
||T1||/||T2|| : 0.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.105338 |
| 6 5 | 1 1 | 66 | | -0.337716 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.193470 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.696377 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.528294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.072707
Printed all double excitations greater than 0.186316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0390 %
Double Excitation Contribution : 99.9610 %
||T1||/||T2|| : 0.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.007168 |
| 1 2 | 7 1 | 37 | | -0.007998 |
| 2 1 | 5 2 | 20 | | -0.011167 |
| 4 3 | 1 1 | 58 | | -0.007166 |
| 4 3 | 2 1 | 59 | | -0.007998 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.468195 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.468174 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.468190 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.468193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.003951
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2815 %
Double Excitation Contribution : 94.7185 %
||T1||/||T2|| : 0.2361
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 | | 0.063222 |
| 2 1 | 1 2 | 16 | | -0.057160 |
| 6 5 | 1 1 | 66 | | 0.207739 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.353536 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.802638 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.290773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.045963
Printed all double excitations greater than 0.194647
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.2825420135 7.6883592858
2 0.3401659035 9.2563850960
3 0.3825255373 10.4090493653
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.781649633535864
@@ 2 2 -108.724025743542711
@@ 2 3 -108.681666109779627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2283 %
Double Excitation Contribution (+/-): 4.0213 % / 93.7504 %
||T1||/||T2|| : 0.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.128438 |
| 2 1 | 2 2 | 17 | | 0.046486 |
| 2 1 | 3 2 | 18 | | 0.041033 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.622134 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.652681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.029855
Printed all double excitations greater than 0.197759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5455 %
Double Excitation Contribution (+/-): 20.3931 % / 38.0614 %
||T1||/||T2|| : 0.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.630201 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.440857 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.462651 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.222407 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.282119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.128912
Printed all double excitations greater than 0.152911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.5693 %
Double Excitation Contribution (+/-): 8.0859 % / 47.3448 %
||T1||/||T2|| : 0.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.649089 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.234594 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.219992 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | (-) 17183 | -0.303400 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.227372 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.405351 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | (-) 24360 | 0.281223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.133520
Printed all double excitations greater than 0.148904
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.3248424574 8.8394129157
2 0.4139066944 11.2629740885
3 0.4359431000 11.8626151872
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.739349189683068
@@ 3 2 -108.650284952665231
@@ 3 3 -108.628248547093449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2159 %
Double Excitation Contribution : 86.7841 %
||T1||/||T2|| : 0.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.105338 |
| 7 5 | 1 1 | 66 | | -0.337716 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.696377 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.193471 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.528295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.072707
Printed all double excitations greater than 0.186316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2815 %
Double Excitation Contribution : 94.7185 %
||T1||/||T2|| : 0.2361
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 | | 0.063222 |
| 3 1 | 1 2 | 16 | | -0.057154 |
| 7 5 | 1 1 | 66 | | 0.207740 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.353563 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.290798 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.802610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.045963
Printed all double excitations greater than 0.194647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5972 %
Double Excitation Contribution : 78.4028 %
||T1||/||T2|| : 0.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | -0.443932 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | 0.640410 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | 0.468784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.092946
Printed all double excitations greater than 0.177091
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.2825420116 7.6883592332
2 0.3401659037 9.2563851017
3 0.3825254885 10.4090480368
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.781649635467346
@@ 3 2 -108.724025743333982
@@ 3 3 -108.681666158602482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2283 %
Double Excitation Contribution (+/-): 4.0213 % / 93.7504 %
||T1||/||T2|| : 0.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.128438 |
| 3 1 | 2 2 | 17 | | 0.046487 |
| 3 1 | 3 2 | 18 | | 0.041033 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.622125 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.652689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9129
Printed all single excitations greater than 0.029855
Printed all double excitations greater than 0.197759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5455 %
Double Excitation Contribution (+/-): 20.3931 % / 38.0614 %
||T1||/||T2|| : 0.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.630201 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.222411 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.462647 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.440857 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.282124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.128912
Printed all double excitations greater than 0.152911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.5719 %
Double Excitation Contribution (+/-): 8.0859 % / 47.3422 %
||T1||/||T2|| : 0.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.649108 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.227666 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.220289 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.303324 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.234599 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.281273 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.405044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.133524
Printed all double excitations greater than 0.148900
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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 0.2800200692 7.6197336898
2 0.3417479894 9.2994358417
3 0.3574056331 9.7255020006
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.784171577859254
@@ 4 2 -108.722443657701461
@@ 4 3 -108.706786013986900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0291 %
Double Excitation Contribution : 99.9709 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011523 |
| 2 3 | 11 1 | 42 | | 0.003494 |
| 3 2 | 5 1 | 21 | | -0.011523 |
| 3 2 | 11 1 | 27 | | -0.003494 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.492035 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.492035 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.492035 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.492035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.003409
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8501 %
Double Excitation Contribution : 96.1499 %
||T1||/||T2|| : 0.2001
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 | | 0.125796 |
| 2 3 | 2 1 | 33 | | -0.044823 |
| 3 2 | 1 1 | 17 | | 0.125796 |
| 3 2 | 2 1 | 18 | | -0.044823 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.205356 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.470630 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.432798 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.432798 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.470630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.039243
Printed all double excitations greater than 0.196112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0312 %
Double Excitation Contribution : 99.9688 %
||T1||/||T2|| : 0.0177
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 | | 0.010029 |
| 2 3 | 5 1 | 36 | | -0.006076 |
| 3 2 | 1 1 | 17 | | 0.010029 |
| 3 2 | 5 1 | 21 | | -0.006076 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.470301 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.513980 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.513980 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.470301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.003534
Printed all double excitations greater than 0.199969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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 0.2157193088 5.8700209944
2 0.2768111263 7.5324139109
3 0.3697038392 10.0601532127
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.848472338228120
@@ 4 2 -108.787380520785590
@@ 4 3 -108.694487807858096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2295 %
Double Excitation Contribution (+/-): 0.0703 % / 99.7002 %
||T1||/||T2|| : 0.0480
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 | | -0.028713 |
| 2 3 | 5 1 | 36 | | 0.011146 |
| 3 2 | 1 1 | 17 | | -0.028713 |
| 3 2 | 5 1 | 21 | | 0.011146 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.486523 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.484119 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.484119 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.486523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.009582
Printed all double excitations greater than 0.199770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8240 %
Double Excitation Contribution (+/-): 0.1573 % / 99.0187 %
||T1||/||T2|| : 0.0912
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 | | 0.059524 |
| 3 2 | 1 1 | 17 | | -0.059524 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.491338 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.479059 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.479059 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.491338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.018155
Printed all double excitations greater than 0.199174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4377 %
Double Excitation Contribution (+/-): 10.1838 % / 81.3784 %
||T1||/||T2|| : 0.3036
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 | | -0.186637 |
| 2 3 | 2 1 | 33 | | 0.067772 |
| 3 2 | 1 1 | 17 | | 0.186637 |
| 3 2 | 2 1 | 18 | | -0.067771 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.262426 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.394346 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.203159 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.405022 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.203160 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.405022 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.394346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.058096
Printed all double excitations greater than 0.191376
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
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 0.1741945049 4.7400736008
2 0.2521743455 6.8620130023
3 0.5257106379 14.3053141512
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.889997142144040
@@ 5 2 -108.812017301608904
@@ 5 3 -108.538481009167825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1927 %
Double Excitation Contribution : 5.8073 %
||T1||/||T2|| : 4.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.680387 |
| 7 3 | 1 1 | 73 | | -0.680387 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.091680 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.052738 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.091680 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.052738 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.062616 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.062616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194106
Printed all double excitations greater than 0.048197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6327 %
Double Excitation Contribution : 5.3673 %
||T1||/||T2|| : 4.1990
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 | | 0.709620 |
| 6 2 | 1 1 | 57 | | -0.446730 |
| 7 3 | 1 1 | 73 | | -0.446730 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.068078 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.056346 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.056346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194559
Printed all double excitations greater than 0.046335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5912 %
Double Excitation Contribution : 7.4088 %
||T1||/||T2|| : 3.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.248773 |
| 5 1 | 1 2 | 29 | | 0.602376 |
| 5 1 | 2 2 | 30 | | 0.448592 |
| 6 2 | 1 1 | 57 | | 0.339475 |
| 7 3 | 1 1 | 73 | | 0.339475 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.091710 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.057247 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.073266 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.073266 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.080132 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.080132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054438
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0036490079 0.0992945567
2 0.0878043368 2.3892775451
3 0.2290446419 6.2326217532
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.060542639142824
@@ 5 2 -108.976387310228361
@@ 5 3 -108.835147005125691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4328 %
Double Excitation Contribution (+/-): 0.1603 % / 0.4070 %
||T1||/||T2|| : 13.2397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.687817 |
| 7 3 | 1 1 | 73 | | 0.687817 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004091 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003175 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003299 |
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.003175 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004091 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003175 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003299 |
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | -0.003175 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007706 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006627 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004521 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004873 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003387 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003564 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007706 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006627 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004521 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.004873 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003387 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003564 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.005999 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004426 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003151 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005366 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003730 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003407 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | 0.003396 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | 0.003396 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003407 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007191 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004426 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006419 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004627 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006459 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004505 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004003 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003721 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.005999 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003730 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003151 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005366 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003240 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003240 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007664 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003286 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003223 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003286 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004728 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003771 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010438 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006093 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003487 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006690 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010438 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006690 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003411 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003207 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003484 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011335 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005970 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006432 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004340 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004284 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003146 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003399 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.004928 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010634 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003196 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005146 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003430 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010634 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005146 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004928 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006629 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003919 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007664 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010438 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003484 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003286 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003223 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004728 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003771 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006690 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010438 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006093 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003487 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006690 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003207 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003411 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003286 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010634 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005146 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004928 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005970 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006432 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004340 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004284 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003146 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003399 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006629 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003430 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010634 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003196 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005146 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.004928 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011335 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003919 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007191 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006419 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004627 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006459 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004505 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004003 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.003013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2702 %
Double Excitation Contribution (+/-): 0.0865 % / 0.6433 %
||T1||/||T2|| : 11.6627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.696601 |
| 7 3 | 1 1 | 73 | | 0.696601 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.021560 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.021560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0403 %
Double Excitation Contribution (+/-): 0.1470 % / 0.8126 %
||T1||/||T2|| : 10.1588
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 | | 0.942610 |
| 5 1 | 2 2 | 30 | | -0.250733 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.027215 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.027215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019593
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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 0.1713128357 4.6616593929
2 0.2834805549 7.7138982942
3 0.5369526573 14.6112250604
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.892878811350158
@@ 6 2 -108.780711092216066
@@ 6 3 -108.527238989769671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5115 %
Double Excitation Contribution : 5.4885 %
||T1||/||T2|| : 4.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.961671 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063294 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.104709 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.057911 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | -0.046910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6636 %
Double Excitation Contribution : 4.3364 %
||T1||/||T2|| : 4.6969
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 | 33 | | 0.948859 |
| 5 2 | 2 1 | 34 | | -0.207690 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.044091 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.046378 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.050200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8793 %
Double Excitation Contribution : 44.1207 %
||T1||/||T2|| : 1.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 34 | | -0.189180 |
| 6 1 | 1 1 | 1 | | -0.701202 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.472977 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.175934 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.300311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.149505
Printed all double excitations greater than 0.132847
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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 0.1253825985 3.4118340600
2 0.2362580725 6.4289091827
3 0.5518574964 15.0168063624
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.938809048608150
@@ 6 2 -108.827933574599825
@@ 6 3 -108.512334150718601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8561 %
Double Excitation Contribution (+/-): 0.1328 % / 1.0111 %
||T1||/||T2|| : 9.2962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.974718 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024414 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034001 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.028544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0213 %
Double Excitation Contribution (+/-): 0.1125 % / 0.8661 %
||T1||/||T2|| : 10.0587
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 | 33 | | 0.953462 |
| 5 2 | 2 1 | 34 | | -0.225510 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021870 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.020913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0938 %
Double Excitation Contribution (+/-): 0.1410 % / 9.7652 %
||T1||/||T2|| : 3.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.925653 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.066450 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.130477 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.073829 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.205190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.189835
Printed all double excitations greater than 0.062948
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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 0.1713128357 4.6616593929
2 0.2834805549 7.7138982942
3 0.5369526573 14.6112250604
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.892878811350158
@@ 7 2 -108.780711092216080
@@ 7 3 -108.527238989769671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5115 %
Double Excitation Contribution : 5.4885 %
||T1||/||T2|| : 4.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.961671 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063294 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.057911 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.104709 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | -0.046910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6636 %
Double Excitation Contribution : 4.3364 %
||T1||/||T2|| : 4.6969
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 | 41 | | 0.948859 |
| 5 3 | 2 1 | 42 | | -0.207690 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.044091 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.046378 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.050200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8793 %
Double Excitation Contribution : 44.1207 %
||T1||/||T2|| : 1.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 42 | | -0.189180 |
| 7 1 | 1 1 | 1 | | -0.701202 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.175934 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.472977 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.300311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.149505
Printed all double excitations greater than 0.132847
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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 0.1253825985 3.4118340600
2 0.2362580725 6.4289091827
3 0.5518574964 15.0168063624
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.938809048608150
@@ 7 2 -108.827933574599825
@@ 7 3 -108.512334150718587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8561 %
Double Excitation Contribution (+/-): 0.1328 % / 1.0111 %
||T1||/||T2|| : 9.2962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.974718 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034001 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024414 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.028544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0213 %
Double Excitation Contribution (+/-): 0.1125 % / 0.8661 %
||T1||/||T2|| : 10.0587
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 | 41 | | 0.953462 |
| 5 3 | 2 1 | 42 | | -0.225510 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021870 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.020913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0938 %
Double Excitation Contribution (+/-): 0.1410 % / 9.7652 %
||T1||/||T2|| : 3.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.925653 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.066450 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.130477 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.073829 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.205190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.189835
Printed all double excitations greater than 0.062948
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
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 0.1504653811 4.0943712953
2 0.1741949082 4.7400845735
3 0.6753743414 18.3778706905
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.913726265975015
@@ 8 2 -108.889996738904031
@@ 8 3 -108.388817305629402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0225 %
Double Excitation Contribution : 3.9775 %
||T1||/||T2|| : 4.9134
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 | 33 | | 0.686517 |
| 7 2 | 1 1 | 17 | | -0.686517 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.045392 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.045392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195982
Printed all double excitations greater than 0.039887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1927 %
Double Excitation Contribution : 5.8073 %
||T1||/||T2|| : 4.0274
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 | 33 | | 0.680387 |
| 7 2 | 1 1 | 17 | | 0.680387 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.050553 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.050553 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.062618 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.062618 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.051375 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.051375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194106
Printed all double excitations greater than 0.048197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5752 %
Double Excitation Contribution : 20.4248 %
||T1||/||T2|| : 1.9738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.621151 |
| 7 2 | 2 1 | 18 | | 0.621113 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.177922 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.114889 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.177929 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.114884 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.174524 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.174531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.178410
Printed all double excitations greater than 0.090388
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
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 0.0878044554 2.3892807704
2 0.1294662122 3.5229548423
3 0.6789761319 18.4758803941
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.976387191700837
@@ 8 2 -108.934725434874821
@@ 8 3 -108.385215515184697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2702 %
Double Excitation Contribution (+/-): 0.0865 % / 0.6433 %
||T1||/||T2|| : 11.6628
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 | 33 | | 0.696601 |
| 7 2 | 1 1 | 17 | | 0.696601 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004342 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003550 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004342 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003550 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.009055 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006798 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.005236 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.009055 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006798 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.005236 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005919 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004155 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005919 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004155 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.009492 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006546 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005306 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005537 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003625 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.016390 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008293 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008076 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.009492 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006546 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005306 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005537 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003625 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.016390 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008293 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008076 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007087 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010789 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003740 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003634 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006780 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006230 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003589 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003787 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011611 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.004177 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006238 |
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003547 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003827 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003597 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005096 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003505 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010752 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005161 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005000 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003885 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007087 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003634 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006230 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003589 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010789 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006780 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003787 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003740 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010752 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.004177 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006238 |
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003547 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003827 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003505 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003597 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005096 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005161 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005000 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011611 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003885 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005318 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005198 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003674 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013215 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006593 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005942 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007050 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003845 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003635 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005666 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005678 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003590 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004752 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.003957 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004019 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006256 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004294 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005318 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005198 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003674 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005942 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005666 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004019 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006256 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003845 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004294 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005678 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003590 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.003957 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013215 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006593 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007050 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004752 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.003417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8173 %
Double Excitation Contribution (+/-): 0.1009 % / 1.0818 %
||T1||/||T2|| : 9.1408
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 | 33 | | 0.696468 |
| 7 2 | 1 1 | 17 | | -0.696468 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.022848 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.022848 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.030729 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.030729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9108 %
Double Excitation Contribution (+/-): 1.5468 % / 5.5424 %
||T1||/||T2|| : 3.6202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.668864 |
| 7 2 | 2 1 | 18 | | 0.668894 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.075631 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.103937 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.075628 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.079095 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.103941 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.079093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053251
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.0641916470706434
Iter. 1: Coupled cluster CC3 energy : -109.1654448339219812
Iter. 2: Coupled cluster CC3 energy : -109.1277325950055967
Iter. 3: Coupled cluster CC3 energy : -109.1307087721182114
Iter. 4: Coupled cluster CC3 energy : -109.1332443481243075
Iter. 5: Coupled cluster CC3 energy : -109.1347671777617450
Iter. 6: Coupled cluster CC3 energy : -109.1361227487376482
Iter. 7: Coupled cluster CC3 energy : -109.1369397483790920
Iter. 8: Coupled cluster CC3 energy : -109.1370524617128837
Iter. 9: Coupled cluster CC3 energy : -109.1370740008513991
Iter. 10: Coupled cluster CC3 energy : -109.1370628282375037
Iter. 11: Coupled cluster CC3 energy : -109.1370716636843667
Iter. 12: Coupled cluster CC3 energy : -109.1370757261053797
Iter. 13: Coupled cluster CC3 energy : -109.1370809110924114
Iter. 14: Coupled cluster CC3 energy : -109.1370830357214743
Iter. 15: Coupled cluster CC3 energy : -109.1370834560102594
Iter. 16: Coupled cluster CC3 energy : -109.1370835946093649
Iter. 17: Coupled cluster CC3 energy : -109.1370835835546274
Iter. 18: Coupled cluster CC3 energy : -109.1370835830297494
CC3 energy converged to within 0.10D-07 is -109.137083583030
Final 2-norm of the CC vector function: 5.03557947D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5216260650
Total RSTAR energy: -109.0641916471
Total CC3 energy: -109.1370835830
+--------------------------------------------+
! 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: 29805
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= 0.341746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512823519 4.1166022020
2 0.2275212894 6.1911692209
3 0.2770292097 7.5383482623
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.985801231121357
@@ 1 2 -108.909562293662773
@@ 1 3 -108.860054373336808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8322 %
Double Excitation Contribution : 99.1678 %
||T1||/||T2|| : 0.0916
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 | | 0.018247 |
| 2 2 | 1 1 | 55 | | 0.054641 |
| 2 2 | 2 1 | 56 | | -0.022777 |
| 3 3 | 1 1 | 70 | | 0.054641 |
| 3 3 | 2 1 | 71 | | -0.022777 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400460 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.231086 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400460 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.693625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.018245
Printed all double excitations greater than 0.199166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0354 %
Double Excitation Contribution : 99.9646 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | 0.012659 |
| 2 2 | 11 1 | 65 | | 0.004017 |
| 3 3 | 5 1 | 74 | | 0.012659 |
| 3 3 | 11 1 | 80 | | 0.004017 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282291 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564585 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282291 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282293 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564586 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.003760
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1101 %
Double Excitation Contribution : 97.8899 %
||T1||/||T2|| : 0.1468
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 | | 0.090032 |
| 2 2 | 2 1 | 56 | | -0.036024 |
| 2 2 | 3 1 | 57 | | -0.029098 |
| 3 3 | 1 1 | 70 | | -0.090032 |
| 3 3 | 2 1 | 71 | | 0.036024 |
| 3 3 | 3 1 | 72 | | 0.029098 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.200517 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.200517 |
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.543124 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.543125 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.275841 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.275839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.029053
Printed all double excitations greater than 0.197879
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= 0.277029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153732 4.183248
2 0.229787 6.252811
3 0.279843 7.614908
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= 0.279843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153638 4.180713
2 0.229690 6.250195
3 0.279728 7.611785
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= 0.279728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153643 4.180830
2 0.229694 6.250302
3 0.279733 7.611910
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.857351019798315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8519 %
Double Excitation Contribution : 99.1481 %
||T1||/||T2|| : 0.0927
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 | | 0.055434 |
| 2 2 | 2 1 | 56 | | -0.023024 |
| 3 3 | 1 1 | 70 | | 0.055434 |
| 3 3 | 2 1 | 71 | | -0.023024 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400638 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.230860 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400638 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.693541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.018460
Printed all double excitations greater than 0.199146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0354 %
Double Excitation Contribution : 99.9646 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | 0.012673 |
| 2 2 | 11 1 | 65 | | 0.004018 |
| 3 3 | 5 1 | 74 | | 0.012673 |
| 3 3 | 11 1 | 80 | | 0.004018 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282284 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564569 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282284 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282285 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564569 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.003764
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2767 %
Double Excitation Contribution : 97.7233 %
||T1||/||T2|| : 0.1526
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 | | 0.093900 |
| 2 2 | 2 1 | 56 | | -0.037054 |
| 3 3 | 1 1 | 70 | | -0.093900 |
| 3 3 | 2 1 | 71 | | 0.037054 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.202002 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.202002 |
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.548036 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.548036 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.264711 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.264712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9181
Printed all single excitations greater than 0.030177
Printed all double excitations greater than 0.197710
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= 0.229694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155447 4.229941
2 0.231371 6.295930
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= 0.231371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155387 4.228302
2 0.231316 6.294429
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.905767581690100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8672 %
Double Excitation Contribution : 99.1328 %
||T1||/||T2|| : 0.0935
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 | | 0.056030 |
| 2 2 | 2 1 | 56 | | -0.023219 |
| 3 3 | 1 1 | 70 | | 0.056030 |
| 3 3 | 2 1 | 71 | | -0.023219 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400776 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.230689 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400776 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.693478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.018625
Printed all double excitations greater than 0.199131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | 0.012681 |
| 2 2 | 11 1 | 65 | | 0.004019 |
| 3 3 | 5 1 | 74 | | 0.012681 |
| 3 3 | 11 1 | 80 | | 0.004019 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282279 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564558 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282279 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282279 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564558 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.003767
Printed all double excitations greater than 0.199965
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158016 4.299827
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157926 4.297395
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.979157208551925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8889 %
Double Excitation Contribution : 99.1111 %
||T1||/||T2|| : 0.0947
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 | | 0.056856 |
| 2 2 | 2 1 | 56 | | -0.023488 |
| 3 3 | 1 1 | 70 | | 0.056856 |
| 3 3 | 2 1 | 71 | | -0.023488 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400994 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.230442 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400994 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.693360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.018856
Printed all double excitations greater than 0.199109
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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= 0.509370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2838093648 7.7228456693
2 0.3227351730 8.7820707899
3 0.4761735873 12.9573424337
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.853274218180331
@@ 1 2 -108.814348410054677
@@ 1 3 -108.660909995766673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6055 %
Double Excitation Contribution (+/-): 0.6696 % / 95.7249 %
||T1||/||T2|| : 0.1934
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 | | -0.176175 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.658559 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.658559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.037976
Printed all double excitations greater than 0.196361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8214 %
Double Excitation Contribution (+/-): 63.5695 % / 33.6091 %
||T1||/||T2|| : 0.1704
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 | | -0.036407 |
| 2 2 | 1 1 | 55 | | 0.045463 |
| 3 3 | 1 1 | 70 | | 0.045463 |
| 5 5 | 1 1 | 85 | | 0.137323 |
| 5 5 | 2 1 | 86 | | -0.035435 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.297753 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.384787 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.297753 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.384787 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.657900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.033594
Printed all double excitations greater than 0.197158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9263 %
Double Excitation Contribution (+/-): 2.5118 % / 4.5619 %
||T1||/||T2|| : 3.6245
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 | | -0.876824 |
| 5 5 | 1 1 | 85 | | 0.303193 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.059024 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.104602 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.059024 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.104602 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.112231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053193
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= 0.476174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150427 4.093325
2 0.285463 7.767843
3 0.324738 8.836569
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= 0.324738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156634 4.262214
2 0.292371 7.955818
3 0.320337 8.716814
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= 0.320337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156803 4.266822
2 0.292559 7.960927
3 0.320546 8.722488
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= 0.320546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156795 4.266604
2 0.292550 7.960691
3 0.320536 8.722234
Converged root to diff. 0.000009 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.816547358809814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2523 %
Double Excitation Contribution (+/-): 0.0635 % / 99.6842 %
||T1||/||T2|| : 0.0503
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 | | -0.030977 |
| 2 2 | 5 1 | 59 | | -0.010723 |
| 3 3 | 1 1 | 70 | | 0.030977 |
| 3 3 | 5 1 | 74 | | 0.010723 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.966917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.010046
Printed all double excitations greater than 0.199748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5905 %
Double Excitation Contribution (+/-): 0.5295 % / 95.8800 %
||T1||/||T2|| : 0.1930
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 | | -0.175400 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.658946 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.658946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.037897
Printed all double excitations greater than 0.196377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8866 %
Double Excitation Contribution (+/-): 15.7874 % / 82.3260 %
||T1||/||T2|| : 0.1387
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 | | 0.084085 |
| 2 2 | 2 1 | 56 | | -0.035574 |
| 2 2 | 3 1 | 57 | | -0.029141 |
| 3 3 | 1 1 | 70 | | -0.084085 |
| 3 3 | 2 1 | 71 | | 0.035574 |
| 3 3 | 3 1 | 72 | | 0.029141 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.259655 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.212181 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.259649 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.212174 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.837207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.027471
Printed all double excitations greater than 0.198104
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= 0.292550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157851 4.295340
2 0.293718 7.992472
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= 0.293718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157807 4.294146
2 0.293669 7.991147
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.843414329957128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2517 %
Double Excitation Contribution (+/-): 0.0634 % / 99.6849 %
||T1||/||T2|| : 0.0502
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 | | -0.030922 |
| 2 2 | 5 1 | 59 | | -0.010731 |
| 3 3 | 1 1 | 70 | | 0.030922 |
| 3 3 | 5 1 | 74 | | 0.010731 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.966915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.010033
Printed all double excitations greater than 0.199748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5844 %
Double Excitation Contribution (+/-): 0.5130 % / 95.9025 %
||T1||/||T2|| : 0.1928
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 | | -0.175194 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.658994 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.658994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.037865
Printed all double excitations greater than 0.196383
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162613 4.424919
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162451 4.420525
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162457 4.420674
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.974626810285457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2491 %
Double Excitation Contribution (+/-): 0.0631 % / 99.6878 %
||T1||/||T2|| : 0.0500
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 | | -0.030706 |
| 2 2 | 5 1 | 59 | | -0.010750 |
| 3 3 | 1 1 | 70 | | 0.030706 |
| 3 3 | 5 1 | 74 | | 0.010750 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.966923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.009983
Printed all double excitations greater than 0.199751
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.413907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2418055413 6.5798634891
2 0.2859103822 7.7800172587
3 0.3326935636 9.0530523841
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.895278041703037
@@ 2 2 -108.851173200865446
@@ 2 3 -108.804390019399932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5715 %
Double Excitation Contribution : 94.4285 %
||T1||/||T2|| : 0.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.076371 |
| 6 5 | 1 1 | 66 | | -0.214320 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.235002 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.718868 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.560322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.047208
Printed all double excitations greater than 0.194349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0329 %
Double Excitation Contribution : 99.9671 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.006469 |
| 1 2 | 7 1 | 37 | | -0.006535 |
| 2 1 | 5 2 | 20 | | -0.010999 |
| 4 3 | 1 1 | 58 | | -0.006469 |
| 4 3 | 2 1 | 59 | | -0.006535 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.484445 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.484445 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.484445 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.484445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.003626
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7585 %
Double Excitation Contribution : 99.2415 %
||T1||/||T2|| : 0.0874
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 | | 0.023565 |
| 2 1 | 1 2 | 16 | | -0.039441 |
| 2 1 | 2 2 | 17 | | 0.018815 |
| 6 5 | 1 1 | 66 | | 0.067703 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.433825 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.820880 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.219172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.017418
Printed all double excitations greater than 0.199240
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= 0.332694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246060 6.695622
2 0.289965 7.890359
3 0.336866 9.166599
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= 0.336866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245851 6.689959
2 0.289765 7.884895
3 0.336661 9.161006
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= 0.336661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245863 6.690261
2 0.289775 7.885166
3 0.336671 9.161282
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.800412651091378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8023 %
Double Excitation Contribution : 94.1977 %
||T1||/||T2|| : 0.2482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.078495 |
| 6 5 | 1 1 | 66 | | -0.218693 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.233671 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.718522 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.559283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.048176
Printed all double excitations greater than 0.194111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0331 %
Double Excitation Contribution : 99.9669 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.006498 |
| 1 2 | 7 1 | 37 | | -0.006590 |
| 2 1 | 5 2 | 20 | | -0.011007 |
| 4 3 | 1 1 | 58 | | -0.006498 |
| 4 3 | 2 1 | 59 | | -0.006590 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.483948 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.483948 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.483948 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.483948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.003638
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8097 %
Double Excitation Contribution : 99.1903 %
||T1||/||T2|| : 0.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.024710 |
| 2 1 | 1 2 | 16 | | -0.040316 |
| 2 1 | 2 2 | 17 | | 0.018973 |
| 6 5 | 1 1 | 66 | | 0.070397 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.431024 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821177 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.221270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.017997
Printed all double excitations greater than 0.199189
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= 0.289775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248167 6.752955
2 0.291980 7.945173
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= 0.291980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248062 6.750104
2 0.291878 7.942398
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= 0.291878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248067 6.750245
2 0.291882 7.942526
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.845201107116054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9299 %
Double Excitation Contribution : 94.0701 %
||T1||/||T2|| : 0.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.079620 |
| 6 5 | 1 1 | 66 | | -0.221081 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.232986 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.718305 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.558697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.048703
Printed all double excitations greater than 0.193979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0332 %
Double Excitation Contribution : 99.9668 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.006527 |
| 1 2 | 7 1 | 37 | | -0.006619 |
| 2 1 | 5 2 | 20 | | -0.011013 |
| 4 3 | 1 1 | 58 | | -0.006527 |
| 4 3 | 2 1 | 59 | | -0.006619 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.483686 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.483686 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.483686 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.483686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.003646
Printed all double excitations greater than 0.199967
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250130 6.806383
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250036 6.803828
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.887047507764507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0426 %
Double Excitation Contribution : 93.9574 %
||T1||/||T2|| : 0.2536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.080606 |
| 6 5 | 1 1 | 66 | | -0.223165 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.232375 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.718155 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.558127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.049163
Printed all double excitations greater than 0.193863
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.382526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1963579408 5.3431713711
2 0.2554812839 6.9519993754
3 0.2742975395 7.4640157341
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.940725642181974
@@ 2 2 -108.881602299103861
@@ 2 3 -108.862786043570239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0568 %
Double Excitation Contribution (+/-): 2.7841 % / 95.1591 %
||T1||/||T2|| : 0.1449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.102258 |
| 2 1 | 2 2 | 17 | | 0.043468 |
| 2 1 | 3 2 | 18 | | 0.037211 |
| 6 5 | 1 1 | 66 | | -0.075830 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.206293 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.639793 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.656509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.028683
Printed all double excitations greater than 0.197932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5182 %
Double Excitation Contribution (+/-): 34.5205 % / 54.9613 %
||T1||/||T2|| : 0.3428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.315123 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.574456 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.589909 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.221552 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.348023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.064864
Printed all double excitations greater than 0.189190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1939 %
Double Excitation Contribution (+/-): 0.1417 % / 99.6644 %
||T1||/||T2|| : 0.0441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.022015 |
| 1 2 | 7 1 | 37 | | -0.010509 |
| 1 2 | 9 1 | 39 | | 0.010155 |
| 2 1 | 5 2 | 20 | | 0.021650 |
| 4 3 | 1 1 | 58 | | -0.022012 |
| 4 3 | 2 1 | 59 | | -0.010511 |
| 4 3 | 3 1 | 60 | | -0.010155 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.488148 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.488123 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.488126 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.488124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.008807
Printed all double excitations greater than 0.199806
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= 0.274298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201849 5.492599
2 0.261853 7.125382
3 0.279812 7.614066
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= 0.279812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201584 5.485374
2 0.261553 7.117214
3 0.279546 7.606832
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= 0.279546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201597 5.485722
2 0.261566 7.117572
3 0.279559 7.607183
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.857524749967126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0216 %
Double Excitation Contribution (+/-): 2.8218 % / 95.1566 %
||T1||/||T2|| : 0.1436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.105273 |
| 2 1 | 2 2 | 17 | | 0.043778 |
| 2 1 | 3 2 | 18 | | 0.037591 |
| 6 5 | 1 1 | 66 | | -0.068437 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.206108 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.639773 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.655656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.028436
Printed all double excitations greater than 0.197968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1926 %
Double Excitation Contribution (+/-): 34.1842 % / 54.6232 %
||T1||/||T2|| : 0.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.324941 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.571663 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.587591 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.222534 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.346441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.066911
Printed all double excitations greater than 0.188475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1973 %
Double Excitation Contribution (+/-): 0.1412 % / 99.6615 %
||T1||/||T2|| : 0.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.022336 |
| 1 2 | 7 1 | 37 | | -0.010553 |
| 1 2 | 9 1 | 39 | | 0.010203 |
| 2 1 | 5 2 | 20 | | 0.021690 |
| 4 3 | 1 1 | 58 | | -0.022336 |
| 4 3 | 2 1 | 59 | | -0.010554 |
| 4 3 | 3 1 | 60 | | -0.010203 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.487905 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.487905 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.487905 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.487905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.008884
Printed all double excitations greater than 0.199803
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= 0.261566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202457 5.509132
2 0.262554 7.144450
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= 0.262554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202410 5.507860
2 0.262506 7.143144
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.874577852971441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0197 %
Double Excitation Contribution (+/-): 2.8280 % / 95.1523 %
||T1||/||T2|| : 0.1436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.105785 |
| 2 1 | 2 2 | 17 | | 0.043837 |
| 2 1 | 3 2 | 18 | | 0.037655 |
| 6 5 | 1 1 | 66 | | -0.067387 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.206109 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.639757 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.655529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.028423
Printed all double excitations greater than 0.197970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2926 %
Double Excitation Contribution (+/-): 34.1358 % / 54.5716 %
||T1||/||T2|| : 0.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.326362 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.571258 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.587260 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.222628 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.346219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.067209
Printed all double excitations greater than 0.188369
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205184 5.583330
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205059 5.579940
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205065 5.580092
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.932018987305597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0072 %
Double Excitation Contribution (+/-): 2.8438 % / 95.1490 %
||T1||/||T2|| : 0.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.107207 |
| 2 1 | 2 2 | 17 | | 0.043993 |
| 2 1 | 3 2 | 18 | | 0.037839 |
| 6 5 | 1 1 | 66 | | -0.063787 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.206005 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.639765 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.655059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.028335
Printed all double excitations greater than 0.197983
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.435943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405869479 6.5467038753
2 0.2847505950 7.7484578446
3 0.3315013998 9.0206119558
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.896496635126439
@@ 3 2 -108.852332988028991
@@ 3 3 -108.805582183239125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5027 %
Double Excitation Contribution : 94.4973 %
||T1||/||T2|| : 0.2413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.075710 |
| 7 5 | 1 1 | 66 | | -0.213003 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.718973 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.235419 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.560607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.046916
Printed all double excitations greater than 0.194419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0328 %
Double Excitation Contribution : 99.9672 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 41 | | 0.006447 |
| 1 3 | 7 1 | 45 | | -0.006519 |
| 3 1 | 5 2 | 20 | | 0.010997 |
| 4 2 | 1 1 | 31 | | 0.006448 |
| 4 2 | 2 1 | 32 | | 0.006519 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.484588 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.484584 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.484584 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.484585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.003620
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7436 %
Double Excitation Contribution : 99.2564 %
||T1||/||T2|| : 0.0866
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 | | 0.023193 |
| 3 1 | 1 2 | 16 | | -0.039173 |
| 3 1 | 2 2 | 17 | | 0.018780 |
| 7 5 | 1 1 | 66 | | 0.066921 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.434703 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.218535 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.820769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.017247
Printed all double excitations greater than 0.199255
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= 0.331501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246119 6.697245
2 0.290022 7.891904
3 0.336925 9.168198
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= 0.336925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245849 6.689888
2 0.289762 7.884819
3 0.336657 9.160914
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= 0.336657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245863 6.690281
2 0.289775 7.885171
3 0.336671 9.161273
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.800412984564744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8025 %
Double Excitation Contribution : 94.1975 %
||T1||/||T2|| : 0.2482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.078498 |
| 7 5 | 1 1 | 66 | | -0.218697 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.718519 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.233670 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.559280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.048177
Printed all double excitations greater than 0.194111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0331 %
Double Excitation Contribution : 99.9669 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 41 | | 0.006497 |
| 1 3 | 7 1 | 45 | | -0.006591 |
| 3 1 | 5 2 | 20 | | 0.011008 |
| 4 2 | 1 1 | 31 | | 0.006497 |
| 4 2 | 2 1 | 32 | | 0.006591 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.483943 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.483943 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.483943 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.483943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.003638
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8097 %
Double Excitation Contribution : 99.1903 %
||T1||/||T2|| : 0.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.024707 |
| 3 1 | 1 2 | 16 | | -0.040318 |
| 3 1 | 2 2 | 17 | | 0.018970 |
| 7 5 | 1 1 | 66 | | 0.070394 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.431029 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.221268 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.017997
Printed all double excitations greater than 0.199189
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= 0.289775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248167 6.752955
2 0.291980 7.945172
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= 0.291980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248062 6.750104
2 0.291878 7.942398
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= 0.291878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248067 6.750245
2 0.291882 7.942526
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.845201109189517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9299 %
Double Excitation Contribution : 94.0701 %
||T1||/||T2|| : 0.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.079620 |
| 7 5 | 1 1 | 66 | | -0.221081 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.718306 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.232986 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.558697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.048703
Printed all double excitations greater than 0.193980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0332 %
Double Excitation Contribution : 99.9668 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 41 | | 0.006527 |
| 1 3 | 7 1 | 45 | | -0.006619 |
| 3 1 | 5 2 | 20 | | 0.011013 |
| 4 2 | 1 1 | 31 | | 0.006527 |
| 4 2 | 2 1 | 32 | | 0.006619 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.483686 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.483686 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.483686 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.483686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.003646
Printed all double excitations greater than 0.199967
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250130 6.806383
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250036 6.803828
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.887047508260650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0426 %
Double Excitation Contribution : 93.9574 %
||T1||/||T2|| : 0.2536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.080606 |
| 7 5 | 1 1 | 66 | | -0.223165 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.718155 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.232375 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.558127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.049163
Printed all double excitations greater than 0.193863
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.382525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1963579040 5.3431703691
2 0.2554813407 6.9520009203
3 0.3134755844 8.5301045669
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.940725679003720
@@ 3 2 -108.881602242327901
@@ 3 3 -108.823607998654055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0568 %
Double Excitation Contribution (+/-): 2.7841 % / 95.1591 %
||T1||/||T2|| : 0.1449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.102258 |
| 3 1 | 2 2 | 17 | | 0.043468 |
| 3 1 | 3 2 | 18 | | 0.037211 |
| 7 5 | 1 1 | 66 | | -0.075831 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.639793 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.206293 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.656509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.028683
Printed all double excitations greater than 0.197933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5182 %
Double Excitation Contribution (+/-): 34.5204 % / 54.9614 %
||T1||/||T2|| : 0.3428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.315123 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.221553 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.589909 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.574455 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.348023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.064864
Printed all double excitations greater than 0.189190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0824 %
Double Excitation Contribution (+/-): 4.4733 % / 93.4444 %
||T1||/||T2|| : 0.1458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.050559 |
| 7 5 | 1 1 | 66 | | 0.128680 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.201716 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.610856 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.592433 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.237937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.028861
Printed all double excitations greater than 0.197907
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= 0.313476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199931 5.440395
2 0.259633 7.064967
3 0.316051 8.600198
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= 0.316051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199802 5.436884
2 0.259485 7.060955
3 0.315957 8.597630
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.821126497381499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0318 %
Double Excitation Contribution (+/-): 2.8098 % / 95.1584 %
||T1||/||T2|| : 0.1440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.104277 |
| 3 1 | 2 2 | 17 | | 0.043665 |
| 3 1 | 3 2 | 18 | | 0.037457 |
| 7 5 | 1 1 | 66 | | -0.070895 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.639806 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.206179 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.655945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.028508
Printed all double excitations greater than 0.197958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9547 %
Double Excitation Contribution (+/-): 34.3043 % / 54.7410 %
||T1||/||T2|| : 0.3507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.321505 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.222221 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.588402 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.572666 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.347009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.066196
Printed all double excitations greater than 0.188728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1797 %
Double Excitation Contribution (+/-): 4.4819 % / 93.3384 %
||T1||/||T2|| : 0.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.049362 |
| 7 5 | 1 1 | 66 | | 0.133117 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.616747 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.595768 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.212150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.029528
Printed all double excitations greater than 0.197808
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= 0.259485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202555 5.511805
2 0.262668 7.147563
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= 0.262668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202404 5.507693
2 0.262497 7.142917
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= 0.262497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202412 5.507913
2 0.262506 7.143143
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.874577901745468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0180 %
Double Excitation Contribution (+/-): 2.8288 % / 95.1532 %
||T1||/||T2|| : 0.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.105748 |
| 3 1 | 2 2 | 17 | | 0.043828 |
| 3 1 | 3 2 | 18 | | 0.037647 |
| 7 5 | 1 1 | 66 | | -0.067336 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.639781 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.206075 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.655497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.028412
Printed all double excitations greater than 0.197972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2937 %
Double Excitation Contribution (+/-): 34.1343 % / 54.5720 %
||T1||/||T2|| : 0.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.326386 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.222632 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.587253 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.571244 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.346216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.067212
Printed all double excitations greater than 0.188368
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205184 5.583328
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205059 5.579941
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205065 5.580092
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.932018955534787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0072 %
Double Excitation Contribution (+/-): 2.8440 % / 95.1487 %
||T1||/||T2|| : 0.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.107208 |
| 3 1 | 2 2 | 17 | | 0.043993 |
| 3 1 | 3 2 | 18 | | 0.037840 |
| 7 5 | 1 1 | 66 | | -0.063786 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.639767 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.206005 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.655055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.028335
Printed all double excitations greater than 0.197983
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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= 0.357406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269550334 6.1757606133
2 0.2763196998 7.5190415155
3 0.2907774137 7.9124559245
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.910128549591036
@@ 4 2 -108.860763883251039
@@ 4 3 -108.846306169301315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011020 |
| 2 3 | 11 1 | 42 | | 0.003498 |
| 3 2 | 5 1 | 21 | | -0.011020 |
| 3 2 | 11 1 | 27 | | -0.003498 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491595 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491595 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491595 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003273
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1303 %
Double Excitation Contribution : 98.8697 %
||T1||/||T2|| : 0.1069
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 | | 0.065817 |
| 2 3 | 2 1 | 33 | | -0.026438 |
| 2 3 | 3 1 | 34 | | -0.021370 |
| 3 2 | 1 1 | 17 | | 0.065817 |
| 3 2 | 2 1 | 18 | | -0.026438 |
| 3 2 | 3 1 | 19 | | -0.021370 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.291451 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.606464 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.606464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9119
Printed all single excitations greater than 0.021263
Printed all double excitations greater than 0.198867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6873 %
Double Excitation Contribution : 99.3127 %
||T1||/||T2|| : 0.0832
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 | | 0.052910 |
| 2 3 | 2 1 | 33 | | -0.019052 |
| 3 2 | 1 1 | 17 | | 0.052910 |
| 3 2 | 2 1 | 18 | | -0.019052 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.641081 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.242903 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.242903 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.641081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.016581
Printed all double excitations greater than 0.199311
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= 0.290777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229315 6.239990
2 0.279261 7.599073
3 0.293381 7.983312
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= 0.293381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229225 6.237532
2 0.279153 7.596137
3 0.293281 7.980593
Converged root to diff. 0.000100 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.843802179727589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011032 |
| 2 3 | 11 1 | 42 | | 0.003498 |
| 3 2 | 5 1 | 21 | | -0.011032 |
| 3 2 | 11 1 | 27 | | -0.003498 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491584 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491584 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491584 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003277
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2250 %
Double Excitation Contribution : 98.7750 %
||T1||/||T2|| : 0.1114
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 | | 0.068820 |
| 2 3 | 2 1 | 33 | | -0.027235 |
| 3 2 | 1 1 | 17 | | 0.068820 |
| 3 2 | 2 1 | 18 | | -0.027235 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.288117 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.206597 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.602503 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.602503 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.206597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.022136
Printed all double excitations greater than 0.198771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6730 %
Double Excitation Contribution : 99.3270 %
||T1||/||T2|| : 0.0823
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 | | 0.052444 |
| 2 3 | 2 1 | 33 | | -0.018709 |
| 3 2 | 1 1 | 17 | | 0.052444 |
| 3 2 | 2 1 | 18 | | -0.018709 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.637201 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.254719 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.254719 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.637201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.016407
Printed all double excitations greater than 0.199326
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= 0.279153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229714 6.250843
2 0.279751 7.612415
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= 0.279751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229694 6.250284
2 0.279726 7.611737
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.857357371272386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011030 |
| 2 3 | 11 1 | 42 | | 0.003498 |
| 3 2 | 5 1 | 21 | | -0.011030 |
| 3 2 | 11 1 | 27 | | -0.003498 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491582 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491582 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491582 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003276
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2449 %
Double Excitation Contribution : 98.7551 %
||T1||/||T2|| : 0.1123
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 | | 0.069433 |
| 2 3 | 2 1 | 33 | | -0.027402 |
| 3 2 | 1 1 | 17 | | 0.069433 |
| 3 2 | 2 1 | 18 | | -0.027402 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.287508 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.209288 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.601561 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.601561 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.209288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.022315
Printed all double excitations greater than 0.198751
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231371 6.295936
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231316 6.294427
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.905767626761559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | 0.011042 |
| 2 3 | 11 1 | 42 | | 0.003499 |
| 3 2 | 5 1 | 21 | | -0.011042 |
| 3 2 | 11 1 | 27 | | -0.003499 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491574 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491574 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491574 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003280
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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= 0.369704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1548767396 4.2144104661
2 0.2069743335 5.6320581114
3 0.3088551180 8.4043752817
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.982206843443635
@@ 4 2 -108.930109249496070
@@ 4 3 -108.828228465007086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2533 %
Double Excitation Contribution (+/-): 0.0636 % / 99.6830 %
||T1||/||T2|| : 0.0504
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 | | -0.031066 |
| 2 3 | 5 1 | 36 | | 0.010716 |
| 3 2 | 1 1 | 17 | | -0.031066 |
| 3 2 | 5 1 | 21 | | 0.010716 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.479458 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487455 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487455 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.479458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.010066
Printed all double excitations greater than 0.199747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7435 %
Double Excitation Contribution (+/-): 0.2088 % / 99.0476 %
||T1||/||T2|| : 0.0865
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 | | 0.056955 |
| 3 2 | 1 1 | 17 | | -0.056955 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.458526 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.502160 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.502160 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.458526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.017245
Printed all double excitations greater than 0.199255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7856 %
Double Excitation Contribution (+/-): 11.3691 % / 85.8453 %
||T1||/||T2|| : 0.1693
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 | | -0.103422 |
| 2 3 | 2 1 | 33 | | 0.044019 |
| 3 2 | 1 1 | 17 | | 0.103422 |
| 3 2 | 2 1 | 18 | | -0.044019 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.369426 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.424292 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.218027 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.350165 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.218027 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.350165 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.424292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.033380
Printed all double excitations greater than 0.197195
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= 0.308855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157238 4.278656
2 0.209699 5.706195
3 0.311581 8.478545
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= 0.311581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157134 4.275829
2 0.209580 5.702968
3 0.311462 8.475325
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= 0.311462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157138 4.275952
2 0.209585 5.703108
3 0.311467 8.475454
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.825616381145579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2518 %
Double Excitation Contribution (+/-): 0.0635 % / 99.6847 %
||T1||/||T2|| : 0.0502
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 | | -0.030936 |
| 2 3 | 5 1 | 36 | | 0.010722 |
| 3 2 | 1 1 | 17 | | -0.030936 |
| 3 2 | 5 1 | 21 | | 0.010722 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.479587 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487328 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487328 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.479587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.010035
Printed all double excitations greater than 0.199748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7410 %
Double Excitation Contribution (+/-): 0.2039 % / 99.0551 %
||T1||/||T2|| : 0.0864
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 | | 0.056825 |
| 3 2 | 1 1 | 17 | | -0.056825 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.459757 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.501281 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.501281 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.459757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.017216
Printed all double excitations greater than 0.199258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9639 %
Double Excitation Contribution (+/-): 11.3599 % / 85.6762 %
||T1||/||T2|| : 0.1748
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 | | -0.107165 |
| 2 3 | 2 1 | 33 | | 0.044772 |
| 3 2 | 1 1 | 17 | | 0.107165 |
| 3 2 | 2 1 | 18 | | -0.044772 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.364494 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.423295 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.217866 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.352715 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.217866 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.352715 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.423295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.034432
Printed all double excitations greater than 0.197014
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= 0.209585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160843 4.376749
2 0.213832 5.818658
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= 0.213832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160694 4.372708
2 0.213662 5.814034
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= 0.213662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160700 4.372871
2 0.213669 5.814218
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.923415004671597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2500 %
Double Excitation Contribution (+/-): 0.0632 % / 99.6868 %
||T1||/||T2|| : 0.0501
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 | | -0.030782 |
| 2 3 | 5 1 | 36 | | 0.010742 |
| 3 2 | 1 1 | 17 | | -0.030782 |
| 3 2 | 5 1 | 21 | | 0.010742 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.479889 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487033 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487033 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.479889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7384 %
Double Excitation Contribution (+/-): 0.1966 % / 99.0650 %
||T1||/||T2|| : 0.0862
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 | | 0.056675 |
| 3 2 | 1 1 | 17 | | -0.056675 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.461667 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.499905 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.499905 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.461667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.017186
Printed all double excitations greater than 0.199260
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162517 4.422300
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162455 4.420628
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.974628500129768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2493 %
Double Excitation Contribution (+/-): 0.0631 % / 99.6876 %
||T1||/||T2|| : 0.0500
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 | | -0.030714 |
| 2 3 | 5 1 | 36 | | 0.010754 |
| 3 2 | 1 1 | 17 | | -0.030714 |
| 3 2 | 5 1 | 21 | | 0.010754 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.479957 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.486961 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.486961 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.479957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.009985
Printed all double excitations greater than 0.199751
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
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= 0.525711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0265949391 0.7236851063
2 0.0925853585 2.5193757611
3 0.3445058214 9.3744802697
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.110488643914323
@@ 5 2 -109.044498224574767
@@ 5 3 -108.792577761593591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5267 %
Double Excitation Contribution : 3.4733 %
||T1||/||T2|| : 5.2717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.675556 |
| 7 3 | 1 1 | 73 | | -0.675556 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | -0.038172 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | -0.038172 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059391 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5916 %
Double Excitation Contribution : 3.4084 %
||T1||/||T2|| : 5.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.693534 |
| 7 3 | 1 1 | 73 | | -0.693534 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073376 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196562
Printed all double excitations greater than 0.036924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8180 %
Double Excitation Contribution : 7.1820 %
||T1||/||T2|| : 3.5949
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 | | 0.927626 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.099743 |
| 7 1 3 1 | 13 1 1 1 | 85 1 | 85 | 0.054252 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.053917 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.059658 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.059658 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.063900 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.063900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192684
Printed all double excitations greater than 0.053599
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= 0.344506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101844 2.771325
2 0.115236 3.135727
3 0.368095 10.016368
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= 0.368095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094348 2.567345
2 0.112772 3.068683
3 0.365242 9.938748
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= 0.365242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095283 2.592795
2 0.113077 3.076987
3 0.365590 9.948208
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= 0.365590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095180 2.589971
2 0.113041 3.076014
3 0.365552 9.947183
Converged root to diff. 0.000038 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.771531319023083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6151 %
Double Excitation Contribution : 3.3849 %
||T1||/||T2|| : 5.3426
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 | | 0.279133 |
| 6 2 | 1 1 | 57 | | -0.656240 |
| 7 3 | 1 1 | 73 | | -0.656240 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061033 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4128 %
Double Excitation Contribution : 3.5872 %
||T1||/||T2|| : 5.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692555 |
| 7 3 | 1 1 | 73 | | -0.692555 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073163 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6235 %
Double Excitation Contribution : 7.3765 %
||T1||/||T2|| : 3.5435
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 | | 0.906129 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.102840 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.054625 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.058671 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.055677 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.058671 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.055677 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.067961 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.067961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.192482
Printed all double excitations greater than 0.054319
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= 0.113041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134422 3.657809
2 0.154066 4.192337
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= 0.154066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131557 3.579841
2 0.146970 3.999256
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= 0.146970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132066 3.593710
2 0.148248 4.034038
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= 0.148248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131976 3.591241
2 0.148020 4.027822
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= 0.148020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131991 3.591669
2 0.148055 4.028792
Converged root to diff. -0.000036 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.989028196530370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1896 %
Double Excitation Contribution : 3.8104 %
||T1||/||T2|| : 5.0243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.691375 |
| 7 3 | 1 1 | 73 | | -0.691375 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.072667 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.072667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4624 %
Double Excitation Contribution : 3.5376 %
||T1||/||T2|| : 5.2219
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 | | 0.390633 |
| 6 2 | 1 1 | 57 | | -0.625079 |
| 7 3 | 1 1 | 73 | | -0.625079 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060731 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037617
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133122 3.622444
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133046 3.620375
Converged root to diff. 0.000076 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.004037251102019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1746 %
Double Excitation Contribution : 3.8254 %
||T1||/||T2|| : 5.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.691297 |
| 7 3 | 1 1 | 73 | | -0.691297 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.072628 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.072628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039117
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
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= 0.229045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0185444888 0.5046212096
2 0.0690387590 1.8786401960
3 0.2167034271 5.8968002143
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.118539094232617
@@ 5 2 -109.068044824047689
@@ 5 3 -108.920380155936016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3408 %
Double Excitation Contribution (+/-): 0.1503 % / 0.5089 %
||T1||/||T2|| : 12.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692382 |
| 7 3 | 1 1 | 73 | | 0.692382 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004050 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003747 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004050 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003747 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007705 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006722 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004266 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005054 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003418 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003546 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007705 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006722 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004266 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005054 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003418 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003546 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011144 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004081 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009660 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003864 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005806 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003467 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003369 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005577 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003720 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003669 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003669 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009660 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003864 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003864 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006735 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005024 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004621 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004307 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011144 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004081 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003720 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005806 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003467 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003369 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005577 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008140 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003339 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003581 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003348 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003581 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004876 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003832 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011612 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006609 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003675 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.007000 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011612 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007000 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003649 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003723 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003431 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004020 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003268 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014035 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003436 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005468 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006528 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004192 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004388 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003290 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003526 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.005118 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011740 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003295 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005424 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003686 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011740 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005424 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005118 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006983 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004232 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008140 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011612 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004020 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003268 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003581 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003348 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004876 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003832 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007000 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003339 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011612 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006609 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003675 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.007000 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003723 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003431 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003649 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003581 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011740 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005424 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005118 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005468 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006528 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004192 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004388 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003290 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003526 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006983 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003686 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011740 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003295 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005424 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005118 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014035 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003436 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004232 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003864 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006735 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005024 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004621 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3677 %
Double Excitation Contribution (+/-): 0.1034 % / 0.5289 %
||T1||/||T2|| : 12.5365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.700079 |
| 7 3 | 1 1 | 73 | | 0.700079 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003521 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003521 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006833 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005805 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003940 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005268 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003689 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006833 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005805 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003940 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005268 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003689 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009286 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003487 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005839 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006652 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004648 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005606 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009568 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006435 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003491 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004849 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005713 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005263 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003648 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003648 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005787 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005839 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003333 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.006652 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004648 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009568 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006435 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005713 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005263 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009286 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003487 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005606 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003491 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004849 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007135 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | -0.003344 |
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003267 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003689 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011443 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006468 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003631 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006911 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003822 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003350 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003544 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003831 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006605 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012960 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005344 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005059 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003641 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003480 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011457 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003199 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005319 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003538 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004080 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007135 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003831 |
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003267 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003689 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003344 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011443 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006468 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003631 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006911 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003544 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003822 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003350 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003538 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005344 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003480 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003641 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011457 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003199 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005319 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005059 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006605 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012960 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004080 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005740 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005619 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003801 |
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | -0.003200 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008646 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005699 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005521 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006156 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005740 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005619 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003801 |
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | 0.003200 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005787 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008646 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003333 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005699 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005521 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0172 %
Double Excitation Contribution (+/-): 0.1461 % / 0.8368 %
||T1||/||T2|| : 10.0373
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 | | 0.950518 |
| 5 1 | 2 2 | 30 | | -0.225597 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025427 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019828
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= 0.216703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018616 0.506577
2 0.069687 1.896270
3 0.217028 5.905621
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= 0.217028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018615 0.506538
2 0.069670 1.895826
3 0.217019 5.905398
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.920064176135611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3412 %
Double Excitation Contribution (+/-): 0.1501 % / 0.5087 %
||T1||/||T2|| : 12.2795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692329 |
| 7 3 | 1 1 | 73 | | 0.692329 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004053 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003748 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004053 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003748 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007716 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006733 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004272 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005054 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003422 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003546 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007716 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006733 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004272 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005054 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003422 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003546 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011133 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004076 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009648 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003858 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005790 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003463 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003366 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005578 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003721 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003667 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003667 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009648 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003861 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003858 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006726 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005018 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004615 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004303 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011133 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004076 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003721 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005790 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003463 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003366 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005578 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008142 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003335 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003582 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003350 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003582 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004879 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003834 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011609 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006608 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003675 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006999 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011609 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006999 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003648 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003723 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003429 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004018 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003264 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014037 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003437 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005465 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006524 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004187 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004388 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003289 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003524 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.005117 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011737 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003294 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005423 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003685 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011737 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005423 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005117 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006980 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004232 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008142 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011609 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004018 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003264 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003582 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003350 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004879 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003834 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006999 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003335 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011609 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006608 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003675 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006999 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003723 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003429 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003648 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003582 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011737 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005423 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005117 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005465 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006524 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004187 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004388 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003289 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003524 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006980 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003685 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011737 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003294 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005423 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005117 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014037 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003437 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004232 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003861 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006726 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005018 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004615 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3673 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5295 %
||T1||/||T2|| : 12.5325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.700059 |
| 7 3 | 1 1 | 73 | | 0.700059 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003526 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003526 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006856 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005819 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003953 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005274 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003694 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006856 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005819 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003953 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005274 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003694 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009271 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003480 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005958 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006724 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004708 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005571 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009571 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006435 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003489 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004850 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005711 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005262 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003647 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003647 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005759 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005958 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003323 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.006724 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004708 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009571 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006435 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005711 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005262 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009271 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003480 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005571 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003489 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004850 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007137 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | -0.003343 |
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003268 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003690 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011442 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006469 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003632 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006912 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003823 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003349 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003541 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003834 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006564 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012954 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005352 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005060 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003645 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003480 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011456 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003200 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005319 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003539 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004081 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007137 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003834 |
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003268 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003690 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003343 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011442 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006469 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003632 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006912 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003541 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003823 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003349 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003539 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005352 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003480 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003645 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011456 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003200 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005319 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005060 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006564 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012954 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004081 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005740 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005620 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003801 |
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | -0.003202 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008642 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005698 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005521 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006157 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005740 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005620 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003801 |
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | 0.003202 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005759 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008642 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003323 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005698 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005521 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0171 %
Double Excitation Contribution (+/-): 0.1460 % / 0.8369 %
||T1||/||T2|| : 10.0367
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 | | 0.950448 |
| 5 1 | 2 2 | 30 | | -0.225708 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025446 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019829
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= 0.069670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019400 0.527899
2 0.076436 2.079932
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= 0.076436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019358 0.526763
2 0.076167 2.072603
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= 0.076167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019359 0.526792
2 0.076178 2.072896
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.060906036346211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.1487 % / 0.5059 %
||T1||/||T2|| : 12.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.691740 |
| 7 3 | 1 1 | 73 | | 0.691740 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004102 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003757 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004102 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003757 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007842 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006806 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004324 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005072 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003448 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003549 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007842 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006806 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004324 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005072 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003448 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003549 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011073 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004039 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009583 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003820 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005528 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003396 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003344 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005593 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003741 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003642 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003642 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009583 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003831 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003820 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006620 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004962 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004570 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004276 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011073 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004039 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003741 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005528 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003396 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003344 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005593 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008153 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003299 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003594 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003360 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003594 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004911 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003855 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011562 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006586 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003666 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006987 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011562 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006987 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003632 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003702 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003392 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003987 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013907 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003410 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005407 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006481 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004163 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004368 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003264 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003518 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.005110 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011695 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003289 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005413 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003676 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011695 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005413 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005110 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006951 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004228 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008153 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011562 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003987 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003594 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003360 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004911 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003855 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006987 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003299 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011562 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006586 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003666 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006987 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003702 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003392 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003632 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003594 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011695 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005413 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005110 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005407 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006481 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004163 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004368 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003264 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003518 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006951 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003676 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011695 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003289 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005413 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005110 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013907 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003410 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004228 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003831 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006620 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004962 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004570 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3629 %
Double Excitation Contribution (+/-): 0.1009 % / 0.5363 %
||T1||/||T2|| : 12.4881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.699837 |
| 7 3 | 1 1 | 73 | | 0.699837 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003582 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003582 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007088 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005949 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004079 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005344 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003737 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007088 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005949 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004079 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005344 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003737 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009161 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003425 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007151 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007425 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005279 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005148 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009616 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006430 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003477 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004857 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005706 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005243 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003627 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003627 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005433 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007151 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003217 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007425 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005279 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009616 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006430 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005706 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005243 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009161 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003425 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005148 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003477 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004857 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007153 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | -0.003345 |
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003275 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003695 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011425 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006472 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003637 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006914 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003831 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003347 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003501 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003856 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006107 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012972 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005424 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005063 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003686 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003483 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011435 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003214 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005317 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003544 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004089 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007153 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003856 |
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003275 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003695 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003345 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011425 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006472 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003637 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006914 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003501 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003831 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003347 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003544 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005424 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003483 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003686 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011435 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003214 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005317 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005063 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006107 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012972 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004089 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005741 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005620 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003804 |
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | -0.003210 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008613 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005691 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005516 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006154 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005741 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005620 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003804 |
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | 0.003210 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005433 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008613 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003217 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005691 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005516 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003193
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.019359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019635 0.534291
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.019635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.019634 0.534263
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.117449788456938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3469 %
Double Excitation Contribution (+/-): 0.1482 % / 0.5049 %
||T1||/||T2|| : 12.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.691542 |
| 7 3 | 1 1 | 73 | | 0.691542 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004118 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003755 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004118 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003755 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007883 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006829 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004342 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005080 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003457 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003551 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007883 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006829 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004342 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005080 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003457 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003551 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011049 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004026 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009558 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003807 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005436 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003372 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003336 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005598 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003747 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003633 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003633 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009558 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003820 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003807 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006583 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004942 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004554 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004266 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011049 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004026 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003747 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005436 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003372 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003336 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005598 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008156 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003287 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003596 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003362 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003596 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004919 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003860 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011545 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006577 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003663 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006983 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011545 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006983 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003627 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003695 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003378 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003977 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013858 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003400 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005385 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006466 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004155 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004358 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003256 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003515 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | 0.005108 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011680 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003287 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005410 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003673 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011680 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005410 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005108 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006941 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004226 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008156 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011545 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003977 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003596 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003362 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004919 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003860 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006983 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003287 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011545 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006577 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003663 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006983 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003695 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003378 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003627 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003596 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011680 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005410 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005108 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005385 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006466 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004155 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004358 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003256 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003515 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006941 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003673 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011680 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003287 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005410 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005108 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013858 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003400 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004226 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003820 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006583 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004942 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004554 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003232
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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= 0.536953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1217506883 3.3130047576
2 0.2301942495 6.2639041654
3 0.4709785002 12.8159769240
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.015332894715087
@@ 6 2 -108.906889333553053
@@ 6 3 -108.666105082815264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0164 %
Double Excitation Contribution : 3.9836 %
||T1||/||T2|| : 4.9095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.974945 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061755 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.071942 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.039952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195976
Printed all double excitations greater than 0.039918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2613 %
Double Excitation Contribution : 3.7387 %
||T1||/||T2|| : 5.0742
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 | 33 | | 0.963242 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054224 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.054699 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.045666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3346 %
Double Excitation Contribution : 64.6654 %
||T1||/||T2|| : 0.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.570857 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.595516 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.248862 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.368170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.118886
Printed all double excitations greater than 0.160830
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= 0.470979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127980 3.482519
2 0.236031 6.422721
3 0.475170 12.930047
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= 0.475170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127616 3.472597
2 0.235684 6.413275
3 0.474918 12.923173
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= 0.474918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127636 3.473164
2 0.235703 6.413815
3 0.474936 12.923673
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.662147316657908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8784 %
Double Excitation Contribution : 4.1216 %
||T1||/||T2|| : 4.8231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.974115 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062587 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.076082 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.041137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2354 %
Double Excitation Contribution : 3.7646 %
||T1||/||T2|| : 5.0560
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 | 33 | | 0.962685 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.053913 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.054868 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.045278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2919 %
Double Excitation Contribution : 63.7081 %
||T1||/||T2|| : 0.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.578175 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.590545 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.244019 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.368020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.120486
Printed all double excitations greater than 0.159635
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= 0.235703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143786 3.912604
2 0.251583 6.845933
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= 0.251583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142938 3.889543
2 0.250726 6.822604
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= 0.250726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142982 3.890742
2 0.250771 6.823818
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.886312881095137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5041 %
Double Excitation Contribution : 4.4959 %
||T1||/||T2|| : 4.6090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.971783 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064505 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.086251 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.044811 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.044267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1609 %
Double Excitation Contribution : 3.8391 %
||T1||/||T2|| : 5.0048
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 | 33 | | 0.961049 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052918 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.055013 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.044100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039187
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148280 4.034896
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148040 4.028385
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148051 4.028666
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.989032829465728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3808 %
Double Excitation Contribution : 4.6192 %
||T1||/||T2|| : 4.5441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.970974 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065025 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.089336 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.046773 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.045269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042984
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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= 0.551857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0878448652 2.3903803788
2 0.1964873460 5.3466926637
3 0.4884839902 13.2923255377
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.049238717795461
@@ 6 2 -108.940596237054805
@@ 6 3 -108.648599592832753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9847 %
Double Excitation Contribution (+/-): 0.1912 % / 0.8240 %
||T1||/||T2|| : 9.8741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.983379 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025699 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.026186 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.020624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0593 %
Double Excitation Contribution (+/-): 0.1295 % / 0.8112 %
||T1||/||T2|| : 10.2615
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 | 33 | | 0.967043 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027717 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.026093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3467 %
Double Excitation Contribution (+/-): 8.2489 % / 71.4044 %
||T1||/||T2|| : 0.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.147989 |
| 5 2 | 2 1 | 34 | | -0.109585 |
| 6 1 | 1 1 | 1 | | -0.391359 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.603383 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.234812 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.509691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.090215
Printed all double excitations greater than 0.178497
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= 0.488484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092923 2.528553
2 0.201180 5.474374
3 0.493490 13.428557
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= 0.493490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092556 2.518579
2 0.200836 5.465036
3 0.493119 13.418440
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= 0.493119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092583 2.519307
2 0.200861 5.465708
3 0.493149 13.419266
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.643934604704285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9730 %
Double Excitation Contribution (+/-): 0.1874 % / 0.8396 %
||T1||/||T2|| : 9.8167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.983073 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025361 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.027259 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.021270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0590 %
Double Excitation Contribution (+/-): 0.1280 % / 0.8130 %
||T1||/||T2|| : 10.2603
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 | 33 | | 0.966576 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027545 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.025947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8252 %
Double Excitation Contribution (+/-): 7.5641 % / 68.6107 %
||T1||/||T2|| : 0.5593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.149711 |
| 5 2 | 2 1 | 34 | | -0.112171 |
| 6 1 | 1 1 | 1 | | -0.433362 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.582313 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.224655 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.510826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.097622
Printed all double excitations greater than 0.174556
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= 0.200861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108547 2.953724
2 0.216348 5.887134
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= 0.216348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107909 2.936348
2 0.215710 5.869776
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= 0.215710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107935 2.937055
2 0.215736 5.870468
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.921347837809861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9339 %
Double Excitation Contribution (+/-): 0.1750 % / 0.8910 %
||T1||/||T2|| : 9.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.981978 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024150 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.030398 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0587 %
Double Excitation Contribution (+/-): 0.1231 % / 0.8181 %
||T1||/||T2|| : 10.2585
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 | 33 | | 0.964871 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026839 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.019563 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.025328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019404
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112027 3.048403
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111887 3.044595
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111892 3.044726
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.025191971574870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9247 %
Double Excitation Contribution (+/-): 0.1717 % / 0.9036 %
||T1||/||T2|| : 9.5916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.981660 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023800 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.031089 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020739
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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= 0.536953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1217506883 3.3130047576
2 0.2301942495 6.2639041654
3 0.4709785002 12.8159769240
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.015332894715087
@@ 7 2 -108.906889333553053
@@ 7 3 -108.666105082815278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0164 %
Double Excitation Contribution : 3.9836 %
||T1||/||T2|| : 4.9095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.974945 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061755 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.071942 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.039952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195976
Printed all double excitations greater than 0.039918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2613 %
Double Excitation Contribution : 3.7387 %
||T1||/||T2|| : 5.0742
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 | 41 | | 0.963242 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054224 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.054699 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.045666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3346 %
Double Excitation Contribution : 64.6654 %
||T1||/||T2|| : 0.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.570857 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.248862 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.595516 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.368170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.118886
Printed all double excitations greater than 0.160830
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= 0.470979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127980 3.482519
2 0.236031 6.422721
3 0.475170 12.930047
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= 0.475170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127616 3.472597
2 0.235684 6.413275
3 0.474918 12.923173
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= 0.474918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127636 3.473164
2 0.235703 6.413815
3 0.474936 12.923673
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.662147316657922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8784 %
Double Excitation Contribution : 4.1216 %
||T1||/||T2|| : 4.8231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.974115 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062587 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.076082 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.041137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2354 %
Double Excitation Contribution : 3.7646 %
||T1||/||T2|| : 5.0560
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 | 41 | | 0.962685 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.053913 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.054868 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.045278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2919 %
Double Excitation Contribution : 63.7081 %
||T1||/||T2|| : 0.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.578175 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.244019 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.590545 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.368020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.120486
Printed all double excitations greater than 0.159635
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= 0.235703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143786 3.912604
2 0.251583 6.845933
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= 0.251583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142938 3.889543
2 0.250726 6.822604
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= 0.250726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142982 3.890742
2 0.250771 6.823818
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.886312881095151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5041 %
Double Excitation Contribution : 4.4959 %
||T1||/||T2|| : 4.6090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.971783 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064505 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.044811 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.086251 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.044267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1609 %
Double Excitation Contribution : 3.8391 %
||T1||/||T2|| : 5.0048
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 | 41 | | 0.961049 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052918 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.055013 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.044100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039187
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148280 4.034896
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148040 4.028385
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148051 4.028666
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.989032829465742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3808 %
Double Excitation Contribution : 4.6192 %
||T1||/||T2|| : 4.5441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.970974 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065025 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.046773 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.089336 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.045269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042984
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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= 0.551857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0878448652 2.3903803788
2 0.1964873460 5.3466926637
3 0.4884839902 13.2923255377
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.049238717795475
@@ 7 2 -108.940596237054820
@@ 7 3 -108.648599592832753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9847 %
Double Excitation Contribution (+/-): 0.1912 % / 0.8240 %
||T1||/||T2|| : 9.8741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.983379 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025699 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.026186 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.020624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0593 %
Double Excitation Contribution (+/-): 0.1295 % / 0.8112 %
||T1||/||T2|| : 10.2615
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 | 41 | | 0.967043 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027717 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.026093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3467 %
Double Excitation Contribution (+/-): 8.2489 % / 71.4044 %
||T1||/||T2|| : 0.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.147989 |
| 5 3 | 2 1 | 42 | | -0.109585 |
| 7 1 | 1 1 | 1 | | -0.391359 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.234812 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.603383 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.509691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.090215
Printed all double excitations greater than 0.178497
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= 0.488484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092923 2.528553
2 0.201180 5.474374
3 0.493490 13.428557
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= 0.493490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092556 2.518579
2 0.200836 5.465036
3 0.493119 13.418440
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= 0.493119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092583 2.519307
2 0.200861 5.465708
3 0.493149 13.419266
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.643934604704299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9730 %
Double Excitation Contribution (+/-): 0.1874 % / 0.8396 %
||T1||/||T2|| : 9.8167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.983073 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025361 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.027259 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.021270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0590 %
Double Excitation Contribution (+/-): 0.1280 % / 0.8130 %
||T1||/||T2|| : 10.2603
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 | 41 | | 0.966576 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027545 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.025947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8252 %
Double Excitation Contribution (+/-): 7.5641 % / 68.6107 %
||T1||/||T2|| : 0.5593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.149711 |
| 5 3 | 2 1 | 42 | | -0.112171 |
| 7 1 | 1 1 | 1 | | -0.433362 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.224655 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.582313 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.510826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.097622
Printed all double excitations greater than 0.174556
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= 0.200861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108547 2.953724
2 0.216348 5.887134
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= 0.216348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107909 2.936348
2 0.215710 5.869776
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= 0.215710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107935 2.937055
2 0.215736 5.870468
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.921347837809876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9339 %
Double Excitation Contribution (+/-): 0.1750 % / 0.8910 %
||T1||/||T2|| : 9.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.981978 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024150 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.030398 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0587 %
Double Excitation Contribution (+/-): 0.1231 % / 0.8181 %
||T1||/||T2|| : 10.2585
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 | 41 | | 0.964871 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026839 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.019563 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.025328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019404
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112027 3.048403
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111887 3.044595
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111892 3.044726
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.025191971574884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9247 %
Double Excitation Contribution (+/-): 0.1717 % / 0.9036 %
||T1||/||T2|| : 9.5916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.981660 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023800 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.031089 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020739
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
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= 0.675374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0362235469 0.9856928517
2 0.0639939363 1.7413635881
3 0.6160823457 16.7644534140
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.100860036145306
@@ 8 2 -109.073089646718046
@@ 8 3 -108.521001237324413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8642 %
Double Excitation Contribution : 2.1358 %
||T1||/||T2|| : 6.7691
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 | 33 | | 0.697877 |
| 7 2 | 1 1 | 17 | | -0.697877 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.006565 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.006565 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007150 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007150 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010693 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007234 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006277 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010976 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008355 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006327 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010976 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011607 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006002 |
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | 0.005849 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009096 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006406 |
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.005973 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010976 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011607 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006002 |
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | -0.005849 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008355 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006327 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009096 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006406 |
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.005973 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010693 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007234 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006277 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010976 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013443 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021294 |
| 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006039 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007169 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.006263 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013228 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021294 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013228 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006852 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007843 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006772 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006039 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.005932 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.005932 |
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.005894 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022001 |
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | -0.005894 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022001 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010434 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.009735 |
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.009735 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010434 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007601 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013443 |
| 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006039 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006039 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007169 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.006263 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021294 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013228 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021294 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013228 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007843 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006772 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006852 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022001 |
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.005894 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.005932 |
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | 0.005894 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.005932 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022001 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010434 |
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.009735 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010434 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.009735 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007601 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010693 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007234 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010976 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.012720 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008412 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013354 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008492 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006563 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007239 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006755 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008436 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010976 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.021977 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007270 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011607 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007149 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006628 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009005 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006277 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006002 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.005849 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.014504 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012613 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006821 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010693 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007234 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010976 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.014504 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008492 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012613 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008412 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008436 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010976 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.021977 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007270 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011607 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007149 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006628 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006277 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006002 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.005849 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.012720 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013354 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006755 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006821 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006563 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009005 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.005846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7202 %
Double Excitation Contribution : 3.2798 %
||T1||/||T2|| : 5.4304
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 | 33 | | 0.694363 |
| 7 2 | 1 1 | 17 | | 0.694363 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073236 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1885 %
Double Excitation Contribution : 28.8115 %
||T1||/||T2|| : 1.5719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.592143 |
| 7 2 | 2 1 | 18 | | 0.592137 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.201344 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.132864 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.201345 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.132863 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.217427 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.217428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.168747
Printed all double excitations greater than 0.107353
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= 0.616082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050424 1.372099
2 0.076850 2.091199
3 0.619899 16.868299
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= 0.619899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049589 1.349393
2 0.076093 2.070596
3 0.619663 16.861897
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= 0.619663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049639 1.350753
2 0.076139 2.071844
3 0.619677 16.862264
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.517406771641149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8675 %
Double Excitation Contribution : 2.1325 %
||T1||/||T2|| : 6.7745
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 | 33 | | 0.697721 |
| 7 2 | 1 1 | 17 | | -0.697721 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007007 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007007 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007307 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007307 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010757 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007263 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006309 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.007588 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010883 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008623 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006428 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.006051 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010883 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011675 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006017 |
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | 0.005875 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009487 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006525 |
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006037 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.007588 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010883 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011675 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006017 |
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | -0.005875 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008623 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006428 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009487 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006525 |
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006037 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010757 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007263 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006309 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.006051 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010883 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013544 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021414 |
| 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006070 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007213 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.006279 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013282 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021414 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013282 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006893 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007777 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006686 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006070 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.006165 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.006154 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.006154 |
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.005889 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022113 |
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | -0.005889 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022113 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010472 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.009782 |
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.009782 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010472 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007638 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013544 |
| 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006070 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006070 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007213 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.006279 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021414 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013282 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021414 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013282 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007777 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006686 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006893 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022113 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.006165 |
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.005889 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.006154 |
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | 0.005889 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.006154 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022113 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010472 |
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.009782 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010472 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.009782 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007638 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010757 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007263 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010883 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009273 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008439 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013672 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008536 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006574 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007361 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006768 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008096 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010883 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.020786 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006939 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011675 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007148 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006667 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009062 |
| 7 1 2 1 | 13 17 1 2 | 29 44 | 22093 | 0.005856 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006309 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006017 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.005875 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.011763 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012808 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006907 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010757 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007263 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010883 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.011763 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008536 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012808 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008439 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008096 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010883 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.020786 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006939 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011675 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007148 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006667 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006309 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006017 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.005875 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009273 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013672 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006768 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006907 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006574 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009062 |
| 7 3 2 3 | 13 7 1 1 | 29 76 | 23885 | -0.005856 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.005841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6834 %
Double Excitation Contribution : 3.3166 %
||T1||/||T2|| : 5.3992
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 | 33 | | 0.694088 |
| 7 2 | 1 1 | 17 | | 0.694088 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073352 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2726 %
Double Excitation Contribution : 28.7274 %
||T1||/||T2|| : 1.5751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.592315 |
| 7 2 | 2 1 | 18 | | 0.592313 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.203328 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.132133 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.203328 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.132133 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.216882 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.216883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.168846
Printed all double excitations greater than 0.107196
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= 0.076139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115165 3.133795
2 0.136846 3.723762
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= 0.136846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110861 3.016671
2 0.132782 3.613194
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= 0.132782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111157 3.024746
2 0.133067 3.620938
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= 0.133067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111141 3.024288
2 0.133048 3.620417
Converged root to diff. 0.000019 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.004035710675637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5382 %
Double Excitation Contribution : 2.4618 %
||T1||/||T2|| : 6.2944
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 | 33 | | 0.695487 |
| 7 2 | 1 1 | 17 | | -0.695487 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008365 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009192 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008365 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009192 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008199 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008199 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010975 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007362 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006445 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.024000 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010662 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011008 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010512 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009850 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006898 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.018152 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014401 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010841 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010512 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011904 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011349 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007093 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.024000 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010662 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011008 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010512 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011904 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009850 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006898 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011349 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007093 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010975 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007362 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006445 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.018152 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014401 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.010841 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010512 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013965 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021838 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007399 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.006327 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013491 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021838 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013491 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.007016 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007338 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.008048 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007163 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007163 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022491 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022491 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010609 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.009968 |
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.009968 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010609 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007783 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013965 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007399 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.006327 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021838 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013491 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021838 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013491 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007338 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.007016 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022491 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.008048 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007163 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007163 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022491 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010609 |
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.009968 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010609 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.009968 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007783 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010975 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007362 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010512 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.007255 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006908 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008458 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015007 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008652 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006550 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007833 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006759 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010512 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014548 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011904 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007056 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006753 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009296 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006445 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010647 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013508 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007200 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010975 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007362 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010512 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010647 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008652 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013508 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008458 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010512 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014548 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011904 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007056 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006753 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006445 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.007255 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006908 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015007 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006759 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007200 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006550 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009296 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.006276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1755 %
Double Excitation Contribution : 3.8245 %
||T1||/||T2|| : 5.0147
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 | 33 | | 0.691302 |
| 7 2 | 1 1 | 17 | | 0.691302 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.072629 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.072629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039113
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112735 3.067679
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112623 3.064616
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112630 3.064827
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.024453263317611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5233 %
Double Excitation Contribution : 2.4767 %
||T1||/||T2|| : 6.2751
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 | 33 | | 0.695399 |
| 7 2 | 1 1 | 17 | | -0.695399 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008453 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009242 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008453 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009242 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008223 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008223 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010978 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007364 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006447 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.024401 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010873 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011180 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010504 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009880 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006909 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.018466 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014589 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010992 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010504 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011907 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011397 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007106 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.024401 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010873 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011180 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010504 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011907 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009880 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006909 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011397 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007106 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010978 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007364 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006447 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.018466 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014589 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.010992 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010504 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013973 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021843 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007403 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.006327 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013495 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021843 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013495 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.007017 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007321 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.008099 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007188 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007188 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022495 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022495 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010611 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.009972 |
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.009972 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010611 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007785 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013973 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007403 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.006327 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021843 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013495 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021843 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013495 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007321 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.007017 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022495 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.008099 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007188 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007188 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022495 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010611 |
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.009972 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010611 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.009972 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007785 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010978 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007364 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010504 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.007674 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007127 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008455 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015038 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008652 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006547 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007843 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006756 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010504 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014380 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011907 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007050 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006752 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009300 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006447 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010844 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013520 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007204 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010978 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007364 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010504 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010844 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008652 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013520 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008455 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010504 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014380 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011907 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007050 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006752 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006447 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.007674 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007127 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015038 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006756 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007204 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006547 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009300 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.006295
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
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= 0.678976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0279170772 0.7596623137
2 0.0592044161 1.6110341132
3 0.5932426556 16.1429538308
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.109166505830856
@@ 8 2 -109.077879166938075
@@ 8 3 -108.543840927447391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.1194 % / 0.5021 %
||T1||/||T2|| : 12.6458
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 | 33 | | 0.701167 |
| 7 2 | 1 1 | 17 | | 0.701167 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003264 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003264 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005405 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.004958 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005405 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.004958 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.004867 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003429 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.004867 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003429 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005238 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003588 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.008202 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.003382 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003858 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005238 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003588 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007634 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.008202 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003966 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.003382 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003718 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003858 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006995 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011404 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003641 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003644 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006860 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003294 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006399 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003582 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003752 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003328 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003720 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003216 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.009275 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012565 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004839 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003337 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003491 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004030 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005502 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003441 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011443 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005302 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005014 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004000 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006995 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003294 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003216 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003644 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006399 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003582 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011404 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006860 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003720 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003752 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003328 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003641 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011443 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004839 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003337 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003441 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004030 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003491 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005502 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005302 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005014 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.009275 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012565 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004000 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005685 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005561 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003766 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006966 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004287 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003934 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003505 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003526 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005772 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.008126 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003293 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006110 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003717 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003503 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004775 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.010225 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003804 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005685 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005561 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003766 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003718 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005772 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.010225 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004287 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003804 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003526 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.008126 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003293 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006110 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003717 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003503 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007634 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003966 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006966 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003505 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004775 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9447 %
Double Excitation Contribution (+/-): 0.1335 % / 0.9218 %
||T1||/||T2|| : 9.6830
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 | 33 | | 0.700964 |
| 7 2 | 1 1 | 17 | | -0.700964 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.038111 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.038111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2996 %
Double Excitation Contribution (+/-): 0.8639 % / 94.8366 %
||T1||/||T2|| : 0.2120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | -0.104822 |
| 7 2 | 2 1 | 18 | | -0.104822 |
| 8 1 | 1 2 | 9 | | -0.129388 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.665365 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.665365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.041471
Printed all double excitations greater than 0.195653
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= 0.593243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039918 1.086211
2 0.070995 1.931863
3 0.599675 16.317979
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= 0.599675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039125 1.064647
2 0.070209 1.910474
3 0.599217 16.305512
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= 0.599217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039179 1.066111
2 0.070262 1.911934
3 0.599248 16.306379
Converged root to diff. -0.000032 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.537835179232275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3794 %
Double Excitation Contribution (+/-): 0.1148 % / 0.5058 %
||T1||/||T2|| : 12.6546
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 | 33 | | 0.700921 |
| 7 2 | 1 1 | 17 | | 0.700921 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003323 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003323 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005777 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005183 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003351 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005777 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005183 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003351 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.004968 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003496 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.004968 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003496 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005332 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003619 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.009224 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004022 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004353 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005332 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003619 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007152 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.009224 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003795 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004022 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003572 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004353 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007037 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011431 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003700 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003658 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006877 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003313 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006422 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003597 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003774 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003338 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003680 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003230 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.008593 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012701 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004975 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003426 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003506 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003785 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005513 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003454 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011463 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005310 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005029 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004025 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007037 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003313 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003230 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003658 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006422 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003597 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011431 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006877 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003680 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003774 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003338 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003700 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011463 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004975 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003426 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003454 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003785 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003506 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005513 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005310 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005029 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.008593 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012701 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004025 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005706 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005584 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003778 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007019 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004274 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003963 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003503 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003382 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005748 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.007476 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006130 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003705 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003509 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004798 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | (-) 21482 | 0.003161 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.009119 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003846 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005706 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005584 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003778 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003572 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005748 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.009119 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004274 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003846 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003382 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.007476 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006130 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003705 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003509 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | (-) 23274 | -0.003161 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007152 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003795 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007019 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003503 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004798 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9423 %
Double Excitation Contribution (+/-): 0.1291 % / 0.9286 %
||T1||/||T2|| : 9.6719
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 | 33 | | 0.700737 |
| 7 2 | 1 1 | 17 | | -0.700737 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.037928 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.037928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5423 %
Double Excitation Contribution (+/-): 0.8627 % / 94.5950 %
||T1||/||T2|| : 0.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | -0.108995 |
| 7 2 | 2 1 | 18 | | -0.108995 |
| 8 1 | 1 2 | 9 | | -0.131401 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.663865 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.663865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.042625
Printed all double excitations greater than 0.195405
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= 0.070262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076413 2.079301
2 0.108241 2.945386
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= 0.108241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074818 2.035902
2 0.106562 2.899699
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= 0.106562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074888 2.037819
2 0.106635 2.901696
Converged root to diff. -0.000073 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.030448196358535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3637 %
Double Excitation Contribution (+/-): 0.1013 % / 0.5350 %
||T1||/||T2|| : 12.4961
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 | 33 | | 0.699884 |
| 7 2 | 1 1 | 17 | | 0.699884 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003573 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003573 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.007045 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005923 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004053 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.007045 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005923 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004053 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005332 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003729 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005332 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003729 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003879 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003608 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005569 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003695 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012226 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005890 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005823 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.003879 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003608 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005569 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003695 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005499 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012226 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003241 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005890 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005823 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007150 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011430 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003853 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003694 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006914 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003345 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006472 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003637 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003829 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003348 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003508 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003274 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006198 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012974 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005411 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003679 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003543 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005517 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003211 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003482 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011440 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005318 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005063 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004087 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007150 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003345 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003274 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003694 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006472 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003637 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011430 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006914 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003508 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003829 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003348 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003853 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011440 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005411 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003679 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003482 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003543 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005517 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003211 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005318 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005063 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006198 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012974 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004087 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005741 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005621 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003803 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003311 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007063 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004181 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003994 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003464 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005692 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005230 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006155 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003631 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003480 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004855 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | (-) 21482 | 0.003208 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005588 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003911 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005741 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005621 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003803 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005692 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005588 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004181 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003911 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005230 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006155 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003631 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003480 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | (-) 23274 | -0.003208 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005499 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003311 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003241 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007063 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003464 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004855 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9268 %
Double Excitation Contribution (+/-): 0.1161 % / 0.9571 %
||T1||/||T2|| : 9.6011
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 | 33 | | 0.699798 |
| 7 2 | 1 1 | 17 | | -0.699798 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.036667 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.036667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020719
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.074888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076226 2.074212
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.076226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076172 2.072759
Converged root to diff. 0.000053 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.060911103828246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3628 %
Double Excitation Contribution (+/-): 0.1009 % / 0.5363 %
||T1||/||T2|| : 12.4870
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 | 33 | | 0.699837 |
| 7 2 | 1 1 | 17 | | 0.699837 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003581 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003581 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.007090 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005953 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004081 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.007090 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005953 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004081 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005344 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003738 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005344 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003738 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003996 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.003686 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005570 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003695 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012320 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005956 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005877 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.003996 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.003686 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005570 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003695 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005441 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012320 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003219 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005956 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005877 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007153 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011426 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003855 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003695 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006915 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003345 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006473 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003638 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003831 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003347 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003504 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003276 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006109 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012969 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005427 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003683 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003544 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005517 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003214 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003483 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011436 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005318 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005064 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004090 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007153 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003345 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003276 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003695 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006473 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003638 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011426 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006915 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003504 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003831 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003347 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003855 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011436 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005427 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003683 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003483 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003544 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005517 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003214 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005318 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005064 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006109 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012969 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004090 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005741 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005620 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003804 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003445 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007057 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004175 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003990 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003461 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005691 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005152 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006155 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003627 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003476 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004857 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | (-) 21482 | 0.003210 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005453 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003909 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005741 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005620 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003804 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005691 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005453 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004175 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003909 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005152 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006155 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003627 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003476 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | (-) 23274 | -0.003210 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005441 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003445 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003219 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007057 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003461 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004857 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003193
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5216260650
Total MP2 energy: -109.2330609823
Total CC2 energy: -109.3066098357
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5428125 | 14.77068 | 119133.571 | 89.43 |
| ^1Ag | 2 | 0.5628839 | 15.31685 | 123538.729 | 79.28 |
| ^1Ag | 3 | 0.6015203 | 16.36820 | 132018.445 | 62.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5103195 | 13.88650 | 112002.187 | 94.75 |
| ^3Ag | 2 | 0.5395911 | 14.68302 | 118426.553 | 95.90 |
| ^3Ag | 3 | 0.6149310 | 16.73312 | 134961.752 | 90.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4459806 | 12.13575 | 97881.420 | 72.45 |
| ^1B3u | 2 | 0.5824953 | 15.85050 | 127842.939 | 93.87 |
| ^1B3u | 3 | 0.6323050 | 17.20589 | 138774.902 | 89.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4033351 | 10.97531 | 88521.819 | 93.31 |
| ^3B3u | 2 | 0.5665798 | 15.41742 | 124349.881 | 98.02 |
| ^3B3u | 3 | 0.6179518 | 16.81532 | 135624.747 | 94.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4459807 | 12.13575 | 97881.451 | 72.45 |
| ^1B2u | 2 | 0.5824953 | 15.85050 | 127842.946 | 93.87 |
| ^1B2u | 3 | 0.6323053 | 17.20590 | 138774.969 | 89.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4033333 | 10.97526 | 88521.432 | 93.31 |
| ^3B2u | 2 | 0.5665796 | 15.41741 | 124349.841 | 98.02 |
| ^3B2u | 3 | 0.6179531 | 16.81536 | 135625.030 | 94.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6156869 | 16.75369 | 135127.653 | 61.05 |
| ^1B1g | 2 | 0.6242358 | 16.98632 | 137003.931 | 62.37 |
| ^1B1g | 3 | 0.7768448 | 21.13902 | 170497.717 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6212280 | 16.90447 | 136343.792 | 88.14 |
| ^3B1g | 2 | 0.6233375 | 16.96188 | 136806.766 | 86.01 |
| ^3B1g | 3 | 0.7773753 | 21.15346 | 170614.154 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3010885 | 8.19304 | 66081.289 | 96.36 |
| ^1B1u | 2 | 0.3428160 | 9.32850 | 75239.424 | 95.04 |
| ^1B1u | 3 | 0.4379631 | 11.91758 | 96121.792 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1742148 | 4.74063 | 38235.734 | 99.18 |
| ^3B1u | 2 | 0.2247518 | 6.11581 | 49327.316 | 99.13 |
| ^3B1u | 3 | 0.3224894 | 8.77538 | 70778.234 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2573494 | 7.00283 | 56481.655 | 93.13 |
| ^1B2g | 2 | 0.4053858 | 11.03111 | 88971.896 | 96.72 |
| ^1B2g | 3 | 0.6236707 | 16.97094 | 136879.906 | 79.37 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2235787 | 6.08388 | 49069.844 | 98.09 |
| ^3B2g | 2 | 0.3638228 | 9.90012 | 79849.883 | 99.05 |
| ^3B2g | 3 | 0.6168824 | 16.78622 | 135390.029 | 95.04 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2573494 | 7.00283 | 56481.655 | 93.13 |
| ^1B3g | 2 | 0.4053858 | 11.03111 | 88971.896 | 96.72 |
| ^1B3g | 3 | 0.6236707 | 16.97094 | 136879.906 | 79.37 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2235787 | 6.08388 | 49069.844 | 98.09 |
| ^3B3g | 2 | 0.3638228 | 9.90012 | 79849.883 | 99.05 |
| ^3B3g | 3 | 0.6168824 | 16.78622 | 135390.029 | 95.04 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2687814 | 7.31391 | 58990.702 | 96.97 |
| ^1Au | 2 | 0.3010887 | 8.19304 | 66081.334 | 96.36 |
| ^1Au | 3 | 0.7517286 | 20.45557 | 164985.345 | 90.91 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2247491 | 6.11574 | 49326.734 | 99.13 |
| ^3Au | 2 | 0.2653885 | 7.22159 | 58246.050 | 98.87 |
| ^3Au | 3 | 0.7500654 | 20.41032 | 164620.325 | 97.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7637973408
2 ^1Ag -108.7437259650
3 ^1Ag -108.7050895336
1 ^3Ag -108.7962903164
2 ^3Ag -108.7670187505
3 ^3Ag -108.6916788418
1 ^1B3u -108.8606292681
2 ^1B3u -108.7241145392
3 ^1B3u -108.6743048528
1 ^3B3u -108.9032747494
2 ^3B3u -108.7400300828
3 ^3B3u -108.6886580123
1 ^1B2u -108.8606291278
2 ^1B2u -108.7241145071
3 ^1B2u -108.6743045457
1 ^3B2u -108.9032765086
2 ^3B2u -108.7400302655
3 ^3B2u -108.6886567239
1 ^1B1g -108.6909229410
2 ^1B1g -108.6823739902
3 ^1B1g -108.5297650706
1 ^3B1g -108.6853818027
2 ^3B1g -108.6832723372
3 ^3B1g -108.5292345434
1 ^1B1u -109.0055213252
2 ^1B1u -108.9637937922
3 ^1B1u -108.8686467204
1 ^3B1u -109.1323950131
2 ^3B1u -109.0818580437
3 ^3B1u -108.9841204680
1 ^1B2g -109.0492604755
2 ^1B2g -108.9012240452
3 ^1B2g -108.6829390888
1 ^3B2g -109.0830311714
2 ^3B2g -108.9427869935
3 ^3B2g -108.6897274663
1 ^1B3g -109.0492604755
2 ^1B3g -108.9012240452
3 ^1B3g -108.6829390888
1 ^3B3g -109.0830311714
2 ^3B3g -108.9427869935
3 ^3B3g -108.6897274663
1 ^1Au -109.0378284158
2 ^1Au -109.0055211232
3 ^1Au -108.5548812845
1 ^3Au -109.0818606972
2 ^3Au -109.0412213034
3 ^3Au -108.5565444395
Total SCF energy: -108.5216260650
Total RSTAR energy: -109.3066098357
Total CCSD energy: -109.0641916471
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2148948 | 5.84758 | 47163.952 | 1.17 |
| ^1Ag | 2 | 0.2800201 | 7.61973 | 61457.297 | 0.04 |
| ^1Ag | 3 | 0.3417465 | 9.29940 | 75004.684 | 6.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3791249 | 10.31651 | 83208.290 | 5.60 |
| ^3Ag | 2 | 0.4064043 | 11.05882 | 89195.438 | 5.03 |
| ^3Ag | 3 | 0.5093695 | 13.86065 | 111793.684 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3248424 | 8.83941 | 71294.658 | 13.22 |
| ^1B3u | 2 | 0.3614927 | 9.83672 | 79338.466 | 0.04 |
| ^1B3u | 3 | 0.4139068 | 11.26298 | 90842.043 | 5.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2825420 | 7.68836 | 62010.804 | 2.23 |
| ^3B3u | 2 | 0.3401659 | 9.25639 | 74657.786 | 41.55 |
| ^3B3u | 3 | 0.3825255 | 10.40905 | 83954.651 | 44.57 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3248425 | 8.83941 | 71294.678 | 13.22 |
| ^1B2u | 2 | 0.4139067 | 11.26297 | 90842.018 | 5.28 |
| ^1B2u | 3 | 0.4359431 | 11.86262 | 95678.450 | 21.60 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2825420 | 7.68836 | 62010.803 | 2.23 |
| ^3B2u | 2 | 0.3401659 | 9.25639 | 74657.786 | 41.55 |
| ^3B2u | 3 | 0.3825255 | 10.40905 | 83954.640 | 44.57 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2800201 | 7.61973 | 61457.301 | 0.03 |
| ^1B1g | 2 | 0.3417480 | 9.29944 | 75005.013 | 3.85 |
| ^1B1g | 3 | 0.3574056 | 9.72550 | 78441.469 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2157193 | 5.87002 | 47344.915 | 0.23 |
| ^3B1g | 2 | 0.2768111 | 7.53241 | 60753.019 | 0.82 |
| ^3B1g | 3 | 0.3697038 | 10.06015 | 81140.613 | 8.44 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1741945 | 4.74007 | 38231.274 | 94.19 |
| ^1B1u | 2 | 0.2521743 | 6.86201 | 55345.871 | 94.63 |
| ^1B1u | 3 | 0.5257106 | 14.30531 | 115380.147 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0036490 | 0.09929 | 800.865 | 99.43 |
| ^3B1u | 2 | 0.0878043 | 2.38928 | 19270.824 | 99.27 |
| ^3B1u | 3 | 0.2290446 | 6.23262 | 50269.488 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1713128 | 4.66166 | 37598.821 | 94.51 |
| ^1B2g | 2 | 0.2834806 | 7.71390 | 62216.790 | 95.66 |
| ^1B2g | 3 | 0.5369527 | 14.61123 | 117847.485 | 55.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1253826 | 3.41183 | 27518.299 | 98.86 |
| ^3B2g | 2 | 0.2362581 | 6.42891 | 51852.653 | 99.02 |
| ^3B2g | 3 | 0.5518575 | 15.01681 | 121118.719 | 90.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1713128 | 4.66166 | 37598.821 | 94.51 |
| ^1B3g | 2 | 0.2834806 | 7.71390 | 62216.790 | 95.66 |
| ^1B3g | 3 | 0.5369527 | 14.61123 | 117847.485 | 55.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1253826 | 3.41183 | 27518.299 | 98.86 |
| ^3B3g | 2 | 0.2362581 | 6.42891 | 51852.653 | 99.02 |
| ^3B3g | 3 | 0.5518575 | 15.01681 | 121118.719 | 90.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1504654 | 4.09437 | 33023.334 | 96.02 |
| ^1Au | 2 | 0.1741949 | 4.74008 | 38231.363 | 94.19 |
| ^1Au | 3 | 0.6753743 | 18.37787 | 148227.533 | 79.58 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0878045 | 2.38928 | 19270.850 | 99.27 |
| ^3Au | 2 | 0.1294662 | 3.52295 | 28414.549 | 98.82 |
| ^3Au | 3 | 0.6789761 | 18.47588 | 149018.035 | 92.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8492968657
2 ^1Ag -108.7841715964
3 ^1Ag -108.7224451563
1 ^3Ag -108.6850667784
2 ^3Ag -108.6577873238
3 ^3Ag -108.5548221383
1 ^1B3u -108.7393492804
2 ^1B3u -108.7026989961
3 ^1B3u -108.6502848421
1 ^3B3u -108.7816496335
2 ^3B3u -108.7240257435
3 ^3B3u -108.6816661098
1 ^1B2u -108.7393491897
2 ^1B2u -108.6502849527
3 ^1B2u -108.6282485471
1 ^3B2u -108.7816496355
2 ^3B2u -108.7240257433
3 ^3B2u -108.6816661586
1 ^1B1g -108.7841715779
2 ^1B1g -108.7224436577
3 ^1B1g -108.7067860140
1 ^3B1g -108.8484723382
2 ^3B1g -108.7873805208
3 ^3B1g -108.6944878079
1 ^1B1u -108.8899971421
2 ^1B1u -108.8120173016
3 ^1B1u -108.5384810092
1 ^3B1u -109.0605426391
2 ^3B1u -108.9763873102
3 ^3B1u -108.8351470051
1 ^1B2g -108.8928788114
2 ^1B2g -108.7807110922
3 ^1B2g -108.5272389898
1 ^3B2g -108.9388090486
2 ^3B2g -108.8279335746
3 ^3B2g -108.5123341507
1 ^1B3g -108.8928788114
2 ^1B3g -108.7807110922
3 ^1B3g -108.5272389898
1 ^3B3g -108.9388090486
2 ^3B3g -108.8279335746
3 ^3B3g -108.5123341507
1 ^1Au -108.9137262660
2 ^1Au -108.8899967389
3 ^1Au -108.3888173056
1 ^3Au -108.9763871917
2 ^3Au -108.9347254349
3 ^3Au -108.3852155152
Total SCF energy: -108.5216260650
Total RSTAR energy: -109.0641916471
Total CC3 energy: -109.1370835830
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1579264 | 4.29740 | 34660.833 | 0.89 |
| ^1Ag | 2 | 0.2313160 | 6.29443 | 50767.994 | 0.04 |
| ^1Ag | 3 | 0.2797326 | 7.61191 | 61394.201 | 2.28 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1624568 | 4.42067 | 35655.140 | 0.25 |
| ^3Ag | 2 | 0.2936693 | 7.99115 | 64452.950 | 3.58 |
| ^3Ag | 3 | 0.3205362 | 8.72223 | 70349.569 | 1.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2500361 | 6.80383 | 54876.575 | 6.04 |
| ^1B3u | 2 | 0.2918825 | 7.94253 | 64060.798 | 0.03 |
| ^1B3u | 3 | 0.3366709 | 9.16128 | 73890.728 | 0.81 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2050646 | 5.58009 | 45006.476 | 2.01 |
| ^3B3u | 2 | 0.2625057 | 7.14314 | 57613.348 | 11.29 |
| ^3B3u | 3 | 0.2795588 | 7.60718 | 61356.071 | 0.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2500361 | 6.80383 | 54876.575 | 6.04 |
| ^1B2u | 2 | 0.2918825 | 7.94253 | 64060.798 | 0.03 |
| ^1B2u | 3 | 0.3366706 | 9.16127 | 73890.655 | 0.81 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2050646 | 5.58009 | 45006.483 | 2.01 |
| ^3B2u | 2 | 0.2625057 | 7.14314 | 57613.337 | 11.29 |
| ^3B2u | 3 | 0.3159571 | 8.59763 | 69344.564 | 2.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2313160 | 6.29443 | 50767.984 | 0.03 |
| ^1B1g | 2 | 0.2797262 | 7.61174 | 61392.807 | 1.24 |
| ^1B1g | 3 | 0.2932814 | 7.98059 | 64367.827 | 0.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1624551 | 4.42063 | 35654.769 | 0.25 |
| ^3B1g | 2 | 0.2136686 | 5.81422 | 46894.832 | 0.74 |
| ^3B1g | 3 | 0.3114672 | 8.47545 | 68359.149 | 2.96 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1330463 | 3.62037 | 29200.294 | 96.17 |
| ^1B1u | 2 | 0.1480554 | 4.02879 | 32494.401 | 96.46 |
| ^1B1u | 3 | 0.3655523 | 9.94718 | 80229.448 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0196338 | 0.53426 | 4309.120 | 99.35 |
| ^3B1u | 2 | 0.0761775 | 2.07290 | 16719.039 | 99.36 |
| ^3B1u | 3 | 0.2170194 | 5.90540 | 47630.254 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1480508 | 4.02867 | 32493.384 | 95.38 |
| ^1B2g | 2 | 0.2507707 | 6.82382 | 55037.807 | 96.16 |
| ^1B2g | 3 | 0.4749363 | 12.92367 | 104236.461 | 36.29 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1118916 | 3.04473 | 24557.370 | 98.92 |
| ^3B2g | 2 | 0.2157357 | 5.87047 | 47348.523 | 99.06 |
| ^3B2g | 3 | 0.4931490 | 13.41927 | 108233.689 | 23.83 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1480508 | 4.02867 | 32493.384 | 95.38 |
| ^1B3g | 2 | 0.2507707 | 6.82382 | 55037.807 | 96.16 |
| ^1B3g | 3 | 0.4749363 | 12.92367 | 104236.461 | 36.29 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1118916 | 3.04473 | 24557.370 | 98.92 |
| ^3B3g | 2 | 0.2157357 | 5.87047 | 47348.523 | 99.06 |
| ^3B3g | 3 | 0.4931490 | 13.41927 | 108233.689 | 23.83 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1126303 | 3.06483 | 24719.498 | 97.52 |
| ^1Au | 2 | 0.1330479 | 3.62042 | 29200.632 | 96.18 |
| ^1Au | 3 | 0.6196768 | 16.86226 | 136003.338 | 71.27 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0761725 | 2.07276 | 16717.927 | 99.36 |
| ^3Au | 2 | 0.1066354 | 2.90170 | 23403.762 | 98.93 |
| ^3Au | 3 | 0.5992484 | 16.30638 | 131519.821 | 4.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9791572086
2 ^1Ag -108.9057675817
3 ^1Ag -108.8573510198
1 ^3Ag -108.9746268103
2 ^3Ag -108.8434143300
3 ^3Ag -108.8165473588
1 ^1B3u -108.8870475078
2 ^1B3u -108.8452011071
3 ^1B3u -108.8004126511
1 ^3B3u -108.9320189873
2 ^3B3u -108.8745778530
3 ^3B3u -108.8575247500
1 ^1B2u -108.8870475083
2 ^1B2u -108.8452011092
3 ^1B2u -108.8004129846
1 ^3B2u -108.9320189555
2 ^3B2u -108.8745779017
3 ^3B2u -108.8211264974
1 ^1B1g -108.9057676268
2 ^1B1g -108.8573573713
3 ^1B1g -108.8438021797
1 ^3B1g -108.9746285001
2 ^3B1g -108.9234150047
3 ^3B1g -108.8256163811
1 ^1B1u -109.0040372511
2 ^1B1u -108.9890281965
3 ^1B1u -108.7715313190
1 ^3B1u -109.1174497885
2 ^3B1u -109.0609060363
3 ^3B1u -108.9200641761
1 ^1B2g -108.9890328295
2 ^1B2g -108.8863128811
3 ^1B2g -108.6621473167
1 ^3B2g -109.0251919716
2 ^3B2g -108.9213478378
3 ^3B2g -108.6439346047
1 ^1B3g -108.9890328295
2 ^1B3g -108.8863128811
3 ^1B3g -108.6621473167
1 ^3B3g -109.0251919716
2 ^3B3g -108.9213478378
3 ^3B3g -108.6439346047
1 ^1Au -109.0244532633
2 ^1Au -109.0040357107
3 ^1Au -108.5174067716
1 ^3Au -109.0609111038
2 ^3Au -109.0304481964
3 ^3Au -108.5378351792
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 74586.599 20067.296
Date and time (Linux) : Fri Jan 24 19:30:38 2020
Host name : nazare121
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 hours 43 minutes 11 seconds
Total wall time used in DALTON: 5 hours 34 minutes 29 seconds
Date and time (Linux) : Fri Jan 24 19:30:38 2020
Host name : nazare121
Reference in New Issue View Git Blame Copy Permalink